WELCOME It is with great honour and pleasure that we welcome the national and

international community of medicinal chemistry here in Canela, Rio Grande do Sul. This is the first time that this great Event has occurred in the very south of Brazil,

enabling greater integration with the countries of Mercosul. For the success of the 6th Brazilian Medicinal Chemistry Symposium – 6th

BRAZMEDCHEM – renowned researchers have been invited, who will address different topics related to the field of medicinal chemistry. The event begins with a lecture by Professor Carlston Wagner, who will address design targeted drugs and targeted drug delivery approaches. The 6th BRAZMEDCHEM will close with the conference of Professor Vanderlan da Silva Bolzani, winner of the ACS as the 2011 Distinguished Women in Chemistry or Chemical Engineering.

Our discipline owes its originality to its interface between chemistry and biology and it is characteristic of BRAZMEDCHEM to engage in connecting practices among the chemists and biologists. There is no doubt that our common denominator is the molecule: the small molecule of the synthetic chemist, the macromolecule of the biologist.

Interaction and communication, these are keywords in the modern world. Small molecules interact with large molecules, just as chemists communicate with biologists.

This sixth edition of BRAZMEDCHEM contributes to such interactions, originating from the laboratories and brought here by the hands of invited speakers and researchers.

Finally, the Organizing Committee of BRAZMEDCHEM wishes a very pleasant conference for everyone with an effective exchange of skills and experiences, knowledge and interaction, encouraging and inspiring students and strengthening the field of Brazilian medicinal chemistry.

Welcome to all!

Prof. Dr. Vera Lucia Eifler Lima President of the 6th Brazilian Medicinal Chemistry Symposium.

ORGANIZING COMMITTEE Vera Lucia Eifler Lima (Universidade Federal do Rio Grande do Sul) - President Carlos Alberto Montanari (Universidade de São Paulo - São Carlos) - Co-President Andrei Leitão (Universidade de São Paulo - São Carlos) - Vice-President Teresa Dalla Costa (Universidade Federal do Rio Grande do Sul) - Treasurer SCIENTIFIC ADVISORY COMMITTEE Ivan da Rocha Pitta (Universidade Federal de Pernambuco) - President Adriano Andricopulo (Universidade de São Paulo - São Carlos) Adriano Monteiro (Universidade Federal do Rio Grande do Sul) Andrei Leitão (Universidade de São Paulo - São Carlos) Antonia Tavares do Amaral (Universidade de São Paulo) Arlene Correa (Universidade Federal de São Carlos) Carlos Alberto Montanari (Universidade de São Paulo - São Carlos) Carlos Rangel Rodrigues (Universidade Federal do Rio de Janeiro) David Thurston (King´s College London/England) Eliezer Barreiro (Universidade Federal do Rio de Janeiro) Elizabeth Igne Ferreira (Universidade de São Paulo - São Paulo) Hugo Cerecceto (Universidad de la Republica/Uruguay) Ivone Carvalho (Universidade de São Paulo - Ribeirão Preto) João Callegari (Universidade de São Paulo - Ribeirão Preto) José Daniel Figueiroa-Villar (Instituto Militar de Engenharia - RJ) Lídia Moreira Lima (Universidade Federal do Rio de Janeiro) Marco Edílson Freire de Lima (Universidade Federal Rural do Rio de Janeiro) Núbia Boechat (FIOCRUZ - Rio de Janeiro) Philip S. Portoghese (University of Minnesota/EUA) Ricardo Bicca de Alencastro (Universidade Federal do Rio de Janeiro) Roberto Pellicciari (Universita' di Perugia /Italy) Vera Lucia Eifler Lima (Universidade Federal do Rio Grande do Sul) LOCAL ORGANIZATING COMMITTEE Daniel Fábio Kawano (Universidade Federal do Rio Grande do Sul) Eduardo Rolim de Oliveira (Universidade Federal do Rio Grande do Sul) Gustavo Pozza Silveira (Universidade Federal do Rio Grande do Sul) Irene Kulkamp (Universidade Federal do Rio Grande do Sul) Pablo Machado (Pontifícia Universidade Católica do Rio Grande do Sul) Simone Gnoatto (Universidade Federal do Rio Grande do Sul)

ACADEMIC COMMITTEE Eduardo da Silveira dos Santos (Faculdade de Farmácia - PPGCF/UFRGS) Eduardo Luis Konrath (Faculdade de Farmácia - PPGCF/UFRGS) Fabiana Gomes Nascimento (Faculdade de Farmácia - PPGCF/UFRGS) Fernanda E. Janarelli (Faculdade de Farmácia - PPGCF/UFRGS) Fernando Cidade Torres (Faculdade de Farmácia - PPGCF/UFRGS) Flávia Corvello da Silva (Faculdade de Farmácia - PPGCF/UFRGS) Patrícia Frasson Corbelini Huber (Faculdade de Farmácia - PPGCF/UFRGS) Stela Regina Ferrarini (Faculdade de Farmácia - PPGCF/UFRGS)

GENERAL INFORMATION Information for Poster Presenters Poster Board and Mount Information Each poster board will be labelled at the upper left corner with the respective poster-code Code (e.g., Ia.001, Vc.025). Please do not remove this label. Materials to mount the posters will be available at the symposium office and in the poster areas. Please do not print on the poster board! Poster Presenters Presence and Poster Session All poster authors are requested to be in attendance at their poster board during all poster session, as the scientific committee will be evaluating the posters during this time. Poster sessions will take place in two separate days: Poster Session I: October 29th, 2012 from 6:15pm to 7:45pm. Poster Session II: October 30th, 2012 from 6:00pm to 7:30pm. Make sure you are aware of your poster session and poster-code ahead of time. Time to mount the poster: before noon of the respective session day Time to remove the poster: immediately after the poster session closes Any remaining poster will be discarded after session closure (and not stored). WORKSHOP Novartis is offering on October 28th, 2012 the workshop entitled “New Directions on GPCR Drug Design”. The workshop is free of charge for participants of the Symposium. Pre-registration required. 2:00 – 2:10 pm Overview and Introduction

Chair: Andrei Leitão University of São Paulo – Brazil

2:10 – 3:05 pm Computer-Aided Structure Based Drug Discovery in GPCRs Claudio Cavasotto Biomedicine Research Institute of Buenos Aires – CONICET – Partner Institute of the Max Planck Society (IBioBA-MPSP)

3:05 – 3:55 pm From Ancient Medicine to the First Oral Treatment of Multiple Sclerosis: The Discovery of FTY720 (Gilenya™) Fred Zecri Novartis Institutes for BioMedical Research – Cambridge – USA

3:55 – 4:15 pm Coffee-Break 4:15 – 5:00 pm Probing an Allosteric Ligand-Binding Pocket on a G Protein-Coupled

Receptor Using Genetically-Encoded Photocrosslinkers Amy Grunbeck Rockefeller University – USA

5:00 – 5:50 pm Learning from Unusual Interaction to Improve Drug Design Jose Duca

Novartis Institutes for BioMedical Research – Cambridge – USA SOCIAL PROGRAM

October 28th, 2012 (Sunday) at 7:30 pm: Opening Cocktail. Included in the fee for all registered participants. Tickets for companions must be purchased with the event secretary (R$ 70.00 value).

October 29th, 2012 (Monday): Dinner for members. Place to be announced.

October 30th, 2012 (Tuesday): Party Event at Harley Motor Show (Bar themed Harley-Davidson). Value of ticket R$ 50.00 includes entrance, drinks and 04 vouchers to visit Hollywood, Super Car and Wax Museums and Harley Motor Show.

NAME TAGS The use of name tag is mandatory and necessary to attend the event. Access to all conference rooms will be controlled. CERTIFICATES Certificates will be provided to all participants. Separate certificates will be given to attendees of the short-course. LOCATION Hotel Continental Canela R. José Pedro Piva, 220 Canela - Rio Grande do Sul - Brazil Phone: +55 (54) 3282-5600 Fax: +55 (54) 3282-4455 Toll Free: 0800 642 5600 E-mail: eventos@hotelcontinentalcanela.com.br EXECUTIVE SECRETARY Responsible for the organization of the 6th BrazMedChem. AGeventos Assessoria R. São Manoel, 480 Conj. 201 Porto Alegre - Rio Grande do Sul - Brazil Phone: +55 (51) 3333-2428 Cell: +55 (51) 9952-1513/9978-9621 www.ageventos.com.br

PLENARY LECTURES - ABSTRACTS -

OPENING LECTURE

Drug Targeting: Combining Design and Delivery

Carston R. Wagner

University of Minnesota, Dept. Medicinal Chemistry & Therapeutic Radiology, Minnesota - MN - USA

Although the central dogma of drug design maintains that the cleverness of the

medicinal chemist will be able to over come any barrier to the development of non-toxic and physiologically optimized anti-cancer pharmaceuticals, with only a few exceptions, toxic side-effects and the development of resistance severely limits their long-term utility for most patients. To address this critical issue, targeted drug delivery approaches have been pursued. The conjugation of potent and highly toxic drugs to small molecules, peptides antibodies that target receptors that are over-expressed or unique to cancer tissues has been and is being actively investigated. Our group has developed a unique drug targeting approach based on our discovery and design of chemically-self assembled protein nanostructures (CSANS). The lecture will discuss current trends in targeted drug delivery and our use of CSANs for the delivery of dyes, drugs, proteins and nucleic acids to cells. (Support by NIH CA120116, CA125360)

Development of Nanoparticles as a Tool to Improve Properties of Drugs

Part A: Physico-chemical characterization: Adriana Raffin Pohlmann Instituto de Química - UFRGS - Porto Alegre - RS - Brazil

Part B: Applications: Silvia Stanisçuaski Guterres

Faculdade de Farmácia - UFRGS - Porto Alegre - RS - Brazil

In the last twenty years, the applications of nanotechnology in drug delivery have grown exponentially since the nanocarriers offer numerous benefits to therapeutics. The advantages are related to the control of drug release, increase of therapeutic index, reduction of side effects and drug targeting cells, tissues and organs. The presentation addresses the aspects of synthesis and physico-chemical characterization of lipid-core nanocapsules, an original type of carrier useful to encapsulate poorly water-soluble drugs. Examples of applications, preclinical studies and technology transfer to companies are discussed. The cases presented involve the administration of drugs for the treatment of glioblastomas, rheumatoid arthritis, Alzheimer's and general anesthetics. In summary, this presentation shows that nanotechnology is a powerful tool in drug discovery, offering new possibilities for drug administration, improving efficacy and selectivity.

Medicinal Chemistry in Structure – and Ligand-Based Drug Design

Adriano D. Andricopulo

Instituto de Física de São Carlos - Universidade de São Paulo – Brazil Structure- (SBDD) and ligand-based drug design (LBDD) approaches bring together the most powerful concepts in modern chemistry and biology, linking medicinal chemistry with structural biology. The definition and assessment of both chemical and biological space have revitalized the importance of exploring the intrinsic complementary nature of experimental and computational methods in drug design. Major challenges in this field include the identification of promising hits and the development of high quality leads for further development into clinical candidates having a combination of optimized pharmacodynamic and pharmacokinetic properties. This presentation will provide a perspective in Medicinal Chemistry of the utility of SBDD and LBDD approaches for the design of small-molecule modulators of key target proteins for neglected tropical diseases and cancer therapy.

Protein Kinases Inhibitors as New Drugs for Neurodegenerative Diseases

Ana Martinez

Medicinal Chemistry Institute - CSIC - Madrid - Spain

Protein kinases are important targets for cancer, inflammatory diseases, diabetes and neurodegenerative disorders, because aberrant protein kinase signaling is implicated in many of these human diseases. The development of small molecules able to inhibit the pathological activity of these protein kinases is one of the most actives research fields currently on many medicinal chemistry laboratories. To date, although ten protein kinase (PK) inhibitors are in clinical use for different cancer treatments, the development of kinase-targeted therapies for CNS diseases remains a challenge being few candidates in clinical trials.

However, specific inhibition of kinases responsible of the phosporylation of proteins involved in neurodegenerative diseases such tau protein, synuclein or TDP-43 could be innovative drugs with huge benefits for Alzheimer’s disease, Parkinson disease and amyotrophic lateral sclerosis among others. Small molecules designed and/or discover to target glycogen synthase kinase 3 (GSK-3) or Protein CK-1 able to penetrate the blood brain barrier may offer a valuable approach for a future therapy against the abovementioned severe unmet diseases.

Our laboratory has great experience in the design and development of this kind of therapeutic agents being tideglusib, a GSK-3 inhibitor born in our hands, in clinical trials phase II for Alzheimer disease. The design of allosteric protein kinase inhibitors, the therapeutic potential of GSK-3 and CK-1 inhibitors for neuroprotection and neurorestoration therapies will be discussed with many examples as tideglusib workcase.

Tools for Oncology Drug Discovery: From Cytotoxic to Molecularly-Targeted Agents,

Antibody-Drug Conjugates, and the Concept of Fragmented Prodrugs.

Dyeison Antonow

REDEFAC – INCA - Rio de Janeiro - Brazil

The talk (app. 45 min.) will show discovery tools employed on drug discovery projects at Cancer Research UK laboratories between 2003 to 2011. Molecular aspects from the development of sequence-selective DNA-interacting agents and one strategy to ensure their controlled delivery on tumor tissues (Antibody-Drugs Conjugates) will be shown. In addition, a multidisciplinary strategy for the development of low molecular weight compounds for inhibiting protein-protein interactions involved in HIF-1a and STAT3 signaling pathways will also be briefly presented. The talk will conclude suggesting a new tool for discovery which is based on the principles of fragment-based drug discovery in conjunction with a technique known as template-guided synthesis. This is a highly innovative strategy that suggests the use of the molecular targets themselves as templates for the synthesis of their own ligands (Fragmented Prodrugs).

ADME and PK/PD Studies in Early Drug Discovery: Streamlining the Identification and

Optimization of Leads

Edgar L. Schuck

Eisai Research Institute - Boston - USA

Drug Metabolism and Pharmacokinetic (DMPK) studies are in the core of Drug Discovery and Drug Development. As a crucial part of finding new and efficacious medicines, understanding the DMPK properties of new chemical entities helps project teams select the best compounds to move forward through the drug discovery/development milestones and to determine efficacious dose regimens for future human studies. This presentation will provide an overview of the DMPK studies at different stages of drug discovery and preclinical development, such as metabolism studies, transporter and permeability studies, pharmacokinetic and toxicokinetic studies, as well as PK/PD modeling and simulation (including PBPK modeling), how they are used in the pharmaceutical industry to support the regulatory submissions leading to first-in-man studies.

Synthesis, Antimalarial and Anti-Trypanosomal Evaluation of Aerucyclamides Analogs

Gloria Serra

Facultad de Química/Universidad de la Republica - UdelaR - Montevidéo - Uruguay

Various bioactive cyanobacterial compounds exhibit unique structural features like cyclic peptides containing azole heterocycles.

Aerucyclamides A, B, C and D, examples of azole cyclopeptides, were isolated in 2008 by Gademann and co-workers from the toxic freshwater cyanobacterium Microcystis aeruginosa PCC 7806. Aerucyclamide B, displays potent and selective antiplasmodial activity against P. falciparum K1 and aerucyclamide C is the most active of them against T. brucei rhodesiense.

According to the World Health Organization 2011 report, there were an estimated 216 million episodes and 655000 deaths of malaria in 2010. Various antimalarial drugs are presently used for the treatment of this tropical disease, but unfortunately the rapid spread of resistance has seriously compromises their efficacy. Human African Trypanosomiasis (HAT) is a parasitic disease caused by Trypanosoma brucei gambiense and T. b. rodhesiense, and transmitted by the bite of an infected Glossina insect. With 60 million people in Africa at risk for HAT, there is an urgent need for discovering safe and effective anti-trypanosomal drugs.

As part of our search for candidates for antiparasitic new drugs, we embarked in the synthesis and biological evaluation of macrocycles analogs of aerucyclamides. In this lecture, we will present the preparation of key fragments and macrocycles analogs and their biological evaluation against Plasmodium falciparum K1 and Tripanosoma brucei. Some of the obtained products show enhanced activity when compared with aerucyclamides. In addition these compounds present good selectivity for the parasite than against murine macrophague.

Click Chemistry: a Powerful Tool to Create New Bioactive Molecules

Ivone Carvalho

Faculdade de Ciências Farmacêuticas de Ribeirão Preto - Ribeirão Preto – SP – Brazil

‘Click chemistry’ is a synthetic approach that uses the most practical and reliable chemical transformations, connecting two readily available reagents or building blocks to give products selectively in high yield. Its application has been explored in all aspects of drug discovery, ranging from lead finding through combinatorial chemistry and target-template in situ chemistry, to proteomics and DNA research using bioconjugation reactions. The use of click chemistry in the discovery of new bioactive molecules provides a means for the fast exploration of chemical space, facilitating lead optimization by structure-activity relationship.

Reactions that utilize click chemistry are easily performed, fast, highly selective, insensitive to oxygen and water and can lead to great structural diversity in high yields. Among these reactions, the cycloadditions, particularly the Huisgen 1,3-dipolar cycloaddition catalyzed by Cu(I) involving carbon-heteroatom bond-forming processes, are the most extensively utilized since the use of protecting groups is not necessary and the quantitative and selective conversion into the 1,4-disubstituted 1,2,3-triazole product often eliminates the necessity for purification, allowing the direct utilization of products in biological assays. Microwave irradiation considerably accelerates the CuAAC reaction, with completion achieved in minutes rather than hours required at room temperature. Furthermore, the physicochemical properties of the triazole group are particularly favourable in studies involving the discovery of new drugs, since the triazole unit acts as a rigid link, which places the carbon atoms linked to the 1,4 positions of the triazole at a distance of 5.0 %A (compared to the corresponding linkage in amides at 3.8 %A). In contrast to amides, the triazole group cannot be hydrolytically cleaved, oxidized or reduced. 1,4-Linked triazoles possess a high dipole moment and the nitrogen atoms at the 2 and 3 positions can act as weak hydrogen-bond acceptors.

Thus, the purpose of this lecture is to provide a general illustrative overview of the potential application of Cu(I)-catalyzed 1,3-dipolar cycloaddition reactions in the synthesis of bioactive carbohydrates, neoglycopolymers, peptides, nucleosides, as well as modified drugs using the bioisoster molecular approach.

Innovative Medicinal Chemistry in the Academic Laboratory

Jed Fisher

University of Notre Dame – USA

The discovery and structural optimization of “hit” structures is an objective of many academic chemistry laboratories. This short course will review the key medicinal chemistry principles that should guide this hit-to-lead transition, including the concepts of drug likeness; of the discovery of the target; of the criteria used to assess pre-clinical safety and efficacy; and of the importance of secure protection of the intellectual property. A final topic will be the pivotal role of the medicinal chemist in the interpretation of the scientific literature at the chemistry-biochemistry interface.

Development of Novel Antitrypanosomatid Drugs Based on the Structure of Dihydroorotate

Dehydrogenase

Maria Cristina Nonato

Laboratório de Cristalografia de Proteínas Faculdade de Ciências Farmacêuticas de Ribeirão Preto – USP – Brazil

The protozoa parasites Leishmania major and Trypanosoma cruzi collectively cause disease and death for millions of humans widespread in developing countries. There are no vaccines and the few drugs available are inadequate due to high toxicity and resistance. Recently, the flavin containing enzyme dihydroorotate dehydrogenase (DHODH) has been suggested to be a potential target for drug development against trypanosomatids. DHODH catalyses the conversion of L-dihydroorote (DHODH) to orotate, the fourth step and only redox reaction in the de novo pyrimidine biosynthetic pathway. Furthermore, DHODH has been described as a soluble fumarate reductase playing a role in connecting succinate/fumarate metabolism to the de novo pyrimidine biosynthesis. In our work, structure-based drug design approach is being used in order to search for DHODH ligands. Leishmania major DHODH (LmDHODH) and Trypanosoma cruzi (TcDHODH) have been cloned, expressed and purified with excellent yield. The X-ray structures of both LmDHODH and TcDHODH have been solved by X-ray crystallography which has allowed us to identify potential sites to be exploited for the design of selective inhibitors. Site-directed mutagenesis combined with biophysical and crystallographic studies were used to validate our hypothesis. In silico studies in association with in vitro inhibition experiments have allowed us to identify different classes of DHODH inhibitors. Biological assays against the promastigote form of Leishmania major associated to citotoxicity on macrophages clearly demonstrate the potential of DHODH inhibitors as prototypes for the development of anti-trypanosomatid drug.

Fluorine in Medicinal Chemistry

Núbia Boechat

Instituto de Tecnologia em Fármacos-Farmanguinhos/Fiocruz – RJ – Brazil

The introduction of one or more fluorine atoms into an organic molecule provides remarkable changes in their physical, chemical and biological properties. They are largely employed in the medicinal chemistry due to characteristics conferred by the fluorine atom. The high electronegativity of fluorine can modify the electronic characteristics and reactivity of the molecule. Fluoride can either participate in interactions as acceptor hydrogen and also by its electron withdrawing inductive effect, can drastically alter the reactivity of neighbors functional groups. The great resistance of the carbon-fluorine bond, compared to carbon-hydrogen, results in increasing the metabolic stability of the molecule. With respect to steric requirements, a fluorine atom is not much bigger than hydrogen. Thus the fluorine can mimic a hydrogen in the active enzyme site but with significant changing in chemical characteristics without, however, disturbing the geometry of the molecule. One of the most striking features of the introduction of fluorine into organic molecules is increased lipophilicity of fluorinated compounds when compared to non-fluorinated analogs. Perhaps this is the most important factor for increasing biological activity, because the rate of absorption in vivo involves its pass through lipidic membranes.

In this course will be discussed the main methods for obtaining bioorganic fluorinated compounds and their applications in medicinal chemistry and pharmaceutical industry.

Lipophilicity Calculations: Classification, Validity, Impact on ADME

Raimund Mannhold

Heinrich-Heine-Universität Düsseldorf - Germany

Lipophilicity is an important parameter monitored daily by medicinal chemists in drug research projects. An optimal lipophilicity range along with low molecular weight and low polar surface area are major driving forces that lead to good intestinal absorption of chemicals by passive diffusion. Lipophilicity plays a key role in governing both kinetic and dynamic aspects of drug action.

The common quantitative descriptor of lipophilicity, the n-octanol/water partition coefficient P, is defined as the ratio of the concentrations of a neutral compound in organic and aqueous phases of a two-compartment system under equilibrium conditions. It is preferentially used in its logarithmic form, log P. The extent of existing experimental log P data is negligible compared to the enormous Code of compounds for which such data are needed. Thus, reliable methods for deriving log P from molecular structure are highly desired. The present talk is organized in four sections:

- In the first section, a proposal for classifying log P calculation methods with the main sub-grouping into substructure-based and property-based methods is given.

- In the second section, I will present a validity check of up to 30 calculation methods on one public and two in-house datasets. This validity check revealed a significantly worse performance for the in-house datasets. For the Pfizer dataset, only 50% of the tested methods performed better than the Arithmetic Average Model. Performance is size-dependent. For drugs with more than 30 non-hydrogen atoms, a model simply counting the Code of carbons and heteroatoms is performing best.

- In the third section, I briefly describe a current project that is dedicated to enlarge the available pool of experimental log P data and to allow an improved validity check of log P-calculation methods. This project is done in collaboration with the groups of Gabriele Cruciani, Pierre-Alain Carrupt and Igor Tetko.

- The final section is dedicated to the key impact of lipophilicity on pharmacokinetic behaviour. Several rules-of-thumb will be presented and aspects oral drug delivery, BBB permeation, metabolism as well as hERG binding will be discussed briefly.

Translating Medicinal Chemistry Research into Targeted Therapeutics. Building on Academic

Knowledge

Roberto Pellicciari

Dipartimento di Chimica e Tecnologia del Farmaco - University of Perugia - Italy

The road from discovery to clinical trials leads through a painstaking and often circuitous route. The translation from research to development is expensive and fails more than 90% of the time. Clearly this process needs to evolve with academic research becoming increasingly active in providing the depth of knowledge necessary to refine the approach. Collaboration between centres of excellence which typifies academic research is becoming one of the driving forces in changing the drug discovery paradigm. Our group has thus been engaged for many years together with big Pharma and Biotech companies in joint efforts aimed at the design and synthesis of new chemical tools useful for the physiological and pharmacological characterization of novel biological targets and undertaking, with a few of them, tackling the difficult bench to bed translational road.

An example from our laboratories is the discovery and development of Obeticholic Acid (INT 747) and INT 777 as modulators for the Bile Acids receptors FXR and TGR5, respectively. These compounds are undergoing parallel preclinical and clinical studies in a Code of liver and metabolic disorders, with Obeticholic Acid (INT-747) having successfully reached Phase III studies for the treatment of Primary Biliary Cyrrhosis (PBC). Details of this work, including; SAR, synthesis and in vivo results will be presented.

A Focused Library Based on the Structures of Goniothalamin and

Piplartine. Synthetic and Biological Studies.

Ronaldo A. Pilli

Instituto de Química - Universidade de Campinas – UNICAMP - Campinas - SP - Brazil

The construction of a small library of compounds modeled on the structure of (R)‐goniothalamin (GTN) and piplartine (also known as piperlonguimine), natural compounds isolated from Goniothalamus species and Piper longum L., respectively, will be discussed as well as their in vitro cytotoxic activity against some human tumor cells and inhibition of phosphatases (LMW‐PTP, CDC25b and PTP1B). Some compounds displayed promising cytotoxic profile for in vivo evaluation.

Racemic GTN inhibited the Ehrlich tumor development in mice and the inflammation process in paw edema models induced by various mediators.

TNBS‐induced colitis was also inhibited and oral treatment prevented the development of inflammation and cancer in interleukin‐10 deficient mice. Studies are underway in order to enlarge the size of such a library of compounds and to further evaluate their biological profile.

Pharmacological Intervention of the Diseases of Matrix

Shahriar Mobashery

Department of Chemistry and Biochemistry - University of Notre Dame - Notre Dame - USA

The extracellular matrix is an environment that surrounds all tissues within the body. The wellbeing of this environment is highly regulated and it is intimately linked to the health of the individual. Several lines of evidence indicate that the breakdown of the regulatory processes that govern the functions of matrix metalloproteinases (MMPs) initiate events that lead to emergence of various diseases. My laboratory has a keen interest in understanding these biochemical events with the goal of exploring opportunities for intervention by small molecule pharmaceuticals of our design. I will describe our progress on a few of these projects for which we have been able to develop molecules that address the pathological problem in vivo.

Targeting Protein-Kinases – The Selectivity Problem!

Stefan Laufer

University of Tuebingen - Germany

About 22% of the “druggable” human genome codes target protein kinases. There are, however, only very few drugs on the market which address protein kinase targets. At present 518 kinases are identified, in which all of them bind the cofactor ATP in a very similar way. Structure elucidation of ATP complexes bound to protein kinases, have revealed that there are regions within or close to the binding cleft that ATP does not fully occupy. These regions, unoccupied by ATP (hydrophobic region I and II) show structural diversity between members of the kinase family. Another way to induce selectivity makes use of a peptide flip at the hinge region, induced by a carbonyl-interaction of the inhibitor with two backbone NH-groups. We tried to combine both approaches by using carbonyl-groups for targeting the hinge region and aryl-residues to interact with the HR I and/or II. In addition, we minimized the structures by using only templates, interactioning directly with the hinge region and the hydrophobic regions (“linear binders”). A third structural requirement was reducing conformational flexibility of the inhibitors. Rigid structures should allow less induced fit to “off-target” kinases. We developed dibenzosuberones and optimized them down to single digit nanomolar IC50s against p38 and excellent selectivity profiles against other protein kinases. Such highly selective compounds can both serve as chemical probe in cell biology and candidiates in drug discovery.

Feature-Based 3D Pharmacophores: Efficient Tools for Hit Identification,

Hit to Lead Development, and Lead Profiling

Thierry Langer

Prestwick Chemical SAS – Strasbourg-Illkirch - France

In silico or virtual screening has gained considerable impact for the efficient discovery of novel bioactive compounds in early pharmaceutical research. The concept of chemical feature-based pharmacophore models has been established as state-of-the-art technique for characterizing the interactions between a macromolecule and a ligand. The results of numerous case studies have been published, clearly indicating the merits of the pharmacophore approach. [1]

At Inte:Ligand, we have developed LigandScout, [2] as a rapid and efficient tool for automatic interpretation of ligand-protein interactions and subsequent transformation of this information into 3D chemical feature-based pharmacophore models. As an extension of this approach, we have introduced accurate parallel pharmacophore-based screening as an innovative in silico method to predict the potential biological activities of compounds by screening them with a multitude of pharmacophore models. [3] Using this technology, the entire Protein Databank has been processed, and a pharmacophore database of structure-based pharmacophore models for all targets of potential interest for drug development has been generated, in addition to ligand-based models for targets that lack information about their 3D structure.

We present an overview of this technology used for the hit to lead and lead optimization projects at Prestwick Chemical aimed at the discovery of novel drug candidates.

References [1] T. Langer, Mol. Inform. 29, 470-475 (2010) [2] G. Wolber, T. Langer, J. Chem. Inf. Model. 45, 160-169 (2005) [3] T. M. Steindl, et al., J. Chem. Inf. Model. 46, 2146-2157 (2006)

Contact details: Prof. Thierry Langer, CEO

Prestwick Chemical SAS 67400 Strasbourg-Illkirch, France

email: thierry.langer@prestwickchemical.fr

Secondary Metabolites from São Paulo State Biodiversity:

Potential Models for Medicinal Chemistry

Vanderlan da Silva Bolzani

Universidade Estadual Paulista – Araraquara – SP - Brazil Secondary metabolites have been inspiration for synthesis and also for design of many valuable therapeutic agents, and therefore the Brazilian biodiversity embodiesa valuable source of new molecular models for medicinal chemistry. The value of secondary metabolites as templates for medicinal chemistry remains undisputed, even after growth of the combinatorial chemistry era, and tropical environments such as Cerrado and Atlantic Forest biomes are particularly rich sources of biologically active compounds, with unmatched structures, many of these still have been completely unexplored. Our research on plant species of Cerrado and Atlantic Forest has yielded promising biologically secondary metabolites. Along of 15 years, we have isolated ca. of 635 compounds, and some of these compounds might have important ecological functions, and so far, they are useful models for further pharmacological studies. In this exposition will be presented small peptides from Euphorbiaceae plant species, alkaloids from Rubiaceae and Fabaceae and phenolic derivatives from Fabaceae, which are promise molecules as potential acetyl cholinesterase and protease inhibitors and also as antimalarial. Additionally some semi-synthetic derivatives obtained also can be useful prototypes. [Biota-FAPESP, SISBIOTA-CNPq, APSEN Pharmaceutical Co. Grant support]

Keywords: Natural products, Cerrado, Atlantic Forest biomes, peptides, alkaloids, phenolics,

medicinal chemistry

OFFICIAL PROGRAM

SSUUNNDDAAYY,, OOCCTTOOBBEERR 2288tthh,, 22001122

PRE-SYMPOSIUM SHORT-COURSES

(Pre-registration required) 9:00 am – 5:00 pm

9 – 12 am: SHORT-COURSE 1 Fluorine in Medicinal Chemistry (in Portuguese) Prof. Dr. Nubia Boechat, Fiocruz, Rio de Janeiro – Brazil 2 – 5 pm: SHORT-COURSE 2 Innovative Medicinal Chemistry in the Academic Laboratory (in English) Prof. Dr. Jed Fisher, University of Notre Dame – USA

2:00 – 6:00 pm REGISTRATION

2:00 – 6:00 pm NOVARTIS WORKSHOP ON GPCRs New Directions on GPCR Drug Design

OPENING CEREMONY

6:00 – 6:30 pm Welcoming remarks Vera Lucia Eifler Lima – BRAZMEDCHEM2012 President Carlos Alberto Montanari – BRAZMEDCHEM2012 Co-President Victor Ferreira – SBQ President Ivan da Rocha Pitta – Scientific Advisory Committee President Marcelo Castilho – SBQ Medicinal Chemistry Division Director OPENING CONFERENCE

6:30 –7:30 pm Drug Targeting: Combining Design and Delivery

Carston R. Wagner University of Minnesota – USA

7:30 – 10:30 pm Opening Cocktail

MMOONNDDAAYY,, OOCCTTOOBBEERR 2299tthh,, 22001122

SESSION 1 - Synthesis and Pharmacological Activity 9:00 – 9:15 am

Chair: Eliezer Barreiro Universidade Federal do Rio de Janeiro – Brazil Overview and Introduction

9:15 – 10:15 am Targeting Protein-Kinases - The Selectivity Problem! Stefan Laufer Universität of Tübingen – Germany

10:15 – 11:15 am Click Chemistry: a Powerful Tool to Create New Bioactive Molecules Ivone Carvalho Universidade de São Paulo – Brazil

11:15 – 11:45 am Coffee Break

11:45 – 12:45 pm Pharmacological Intervention of the Diseases of Matrix Shahriar Mobashery University of Notre Dame – USA

12:45 – 2:00 pm Lunch

SESSION 2 - Tools in Drug Discovery

2:15 – 2:30 pm

Chair: Gustavo P. Silveira Universidade Federal do Rio Grande do Sul Overview and Introduction

2:30 – 3:30 pm ADME and PK/PD Studies in Early Drug Discovery: Streamlining the Identification and Optimization of Leads Edgar Schuck Eisai Research Institute – USA

3:30 – 4:30 pm Structural Basis for the Design of Anti-Trypanosomatid Drugs Based on the Structure of Dihydroorotate Dehydrogenase Maria Cristina Nonato Universidade de São Paulo – Brazil

4:30 – 5:00 pm Coffee Break

5:00 – 6:00 pm Tools for Oncology Drug Discovery: From Cytotoxic to Molecularly-Targeted Agents, Antibody-Drug Conjugates, and the Concept of Fragmented Prodrugs. Dyeison Antonow REDEFAC / INCA - BRAZIL

6:15 – 7:45 pm Poster Session I. Chair: Daniel Kawano (UFRGS) and Pablo Machado (PUCRS)

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SESSION 3 - Computer-Aided Drug Design

9:00 – 9:15 am Chair: Andrei Leitão Universidade de São Paulo – Brazil Overview and Introduction

9:15 – 10:15 am Lipophilicity Calculations: Classification, Validity, Impact on ADME Raimund Mannhold Heinrich-Heine-Universität Düsseldorf – Germany

10:15 – 11:15 am Medicinal Chemistry in Structure- and Ligand-Based Drug Design Adriano Andricopulo Universidade de São Paulo – Brazil

11:15 – 11:45 am Coffee Break

11:45 – 12:45 am Feature-based 3D Pharmacophores: Efficient Tools for Hit Identification, Hit to Lead Development, and Lead Profiling Thierry Langer Prestwick Chemical in Strasbourg – France

12:45 – 2:00 pm Lunch

SESSION 4 - Synthesis and Pharmacological Activity

2:00 – 2:15 pm Chair: Elisabeth Igne Ferreira Universidade de São Paulo – Brazil Overview and Introduction

2:15 – 3:15 pm A Focused Library Based on the Structures of Goniothalamin and Piplartine. Synthetic and Biological Studies. Ronaldo Pilli Universidade de Campinas – Brazil

3:15 – 4:15 pm Protein Kinases Inhibitors as New Drugs for Neurodegenerative Diseases Ana Martinez Medicinal Chemistry Institute – CSIC – Spain

4:15 – 4:45 pm Coffee Break

4:45 – 5:45 pm Synthesis of Azole Cyclopeptides Analogs of Aerucyclamides as Antimalarial or Antitrypanosomal Agents Glória Serra Universidad de la Republica – Uruguay

6:00 – 7:30 pm Poster Session II. Chair: Daniel Kawano (UFRGS) and Pablo Machado (PUCRS)

7:35 pm Meeting of the Medicinal Chemistry Division of SBQ

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SESSION 5 – Drug Discovery and Development / Specially Invited Lectures

9:00 – 9:15 am Chair: Vítor Ferreira

Universidade Federal do Rio de Janeiro - Brazil Overview and Introduction

9:15 – 10:15 am

Translating Medicinal Chemistry Research Into Targeted Theraupetics. Building on Academic Knowledge Roberto Pellicciari Universita' di Perugia – Italy

10:15 – 11:15 am Development of Nanoparticles as a Tool to Improve Properties of Drugs Adriana Pohlmann & Sílvia Guterres Universidade Federal do Rio Grande do Sul – Brazil

11:15 – 12:15 am Secondary metabolites from São Paulo State Biodiversity: Potential Models for Medicinal Chemistry Vanderlan da Silva Bolzani Universidade Estadual Paulista – Brazil

12:15 – 1:00 pm Lunch

1:30 – 2:00 pm Prize Awards Ceremony

CLOSING CEREMONY

2:00 – 2:30 pm Closing Remarks Vera Lucia Eifler Lima – BRAZMEDCHEM2012 President Carlos Alberto Montanari – BRAZMEDCHEM2012 Co-President Victor Ferreira – SBQ President Andrei Leitão – BRAZMEDCHEM2012 Vice-President Marcelo Castilho – SBQ Medicinal Chemistry Division Director

POSTER SESSIONS

SESSION 1 – MONDAY, OCTOBER 29 SYNTHESIS AND PHARMACOLOGICAL ACTIVITY

Code Title

OSPS-01 Chiral xanthones as inhibitors of inflammation target enzymes: Synthesis, biological evaluation and molecular docking Fernandes, C1,2; Palmeira, A. 1,2; Carneiro, C.1,2; Tiritan, E.1,3; Ramos, I.1,2; Pinto, P.4; Lucio, M.4; Saraiva, L.4; Reis, S.; Pinto, M.1,2* 1Centro de Química Medicinal da Universidade do Porto (CEQUIMED-UP), Portugal. 2Laboratório de Química Orgânica e Farmacêutica, Universidade do Porto, Portugal. 3Centro de Investigação em Ciências da Saúde, CICS-ISCS-N, Portugal. 4REQUIMTE, Faculdade de Farmácia, Universidade do Porto, Portugal.

OSPS-02 Antichagasic and Cytotoxic Evaluation of Semicarbazones Derivatives as Potential Drug Candidates Santos A. V.1*; Maimoni, J. V.1; Junior, L. S.1; Souza, M. I.1; Silva J. D.1; Pereira, V. R.2; Brondani D. J.1. 1Laboratório de Planejamento Avaliação e Síntese de Fármacos –LABSINFA; 2 CPqAM, FIOCRUZ, Pernambuco.

OSPS-03 Synthesis of new triazole arotinoid analogues via "Click Chemistry" with potential anticancer activity Garcia, T. M.1; Aleixo, M. A. A.1; Cassamale, T. B.1; Lourenço, L. D.1; Carvalho, D. B.1; Viana, L. H.1; Hurtado, G. R.1; Matos, M. F. C.1; Kadri, M. C. T.1; Guerrero Jr., P. G.2; Baroni, A. C. M.1* 1LASQUIM, UFMS, MS, Brazil. 2DAQBi, UTFPR, PR, Brazil.

OSPS-04 Evaluation cytotoxic of derivative of thiophene in HELA, PC3 and CHO cells Aguiar, A. C. V.1*; Câmara, R. B. G.1; Rocha, H. A. O.1; Moura, R.O.2; Junior, F.M.2; Carvalho, M. S.3 1Centro de Biociências, UFRN, Brasil. 2Centro de Ciências Biológicas e da Saúde, UEPB, PB, Brasil. 3Centro de Biociências, UFRN, Brasil.

OSPS-05 Synthesis and Antifungal Activity of 2-aryl-3-(piperidin-1-yl)ethylthiazolidinones Kunzler, A.1*; Marques, G.H.2; Nascente, P.S.2; Difabio, R.1; Berwaldt, G.A.;1 Siqueira, G.M.;1 Cunico, W.1 * 1Núcleo de Química Aplicada. CCQFA, UFPel. 2Laboratório de Micologia, UFPel.

OSPS-06 Synthesis and antioxidant activity of 2-aryl-3-(piperidin-1-yl)ethylthiazolidinones Gouvêa, D.P1.; Kunzler, A.1*; das Neves, A.M.;1 Saccon, T.D.2; Dutra, F.S.P.2; Stefanello, F.M.2; Cunico,W.1 * 1NuQuiA, CCQFA, UFPel. 2 Laboratório de Biomarcadores, CCQFA, UFPel.

OSPS-07 Antioxidant effect of the compound 7-chloro-4-phenyltellanyl-quinoline in structures brain of the mice *Vieira, A. I.1,3; Castro, M.1,3; Seus, N1; Goldani, B. S.1; Alves, D.1; Savegnago, L.2,3 1Laboratório de Síntese Orgânica Limpa - LASOL - UFPel - Brazil. 2 Grupo de Pesquisa em Neurobiotecnologia (GPN), UFPel - Brazil.

OSPS-08 Synthesis and antimicrobial activity of diphenylmethyl substituted halogenated heterocycles Souto, A. A.*; Malavolta, J. L.; Flores, A. F. C.; Alves, S. H.; Goularte, R. B. Núcleo de Química de Heterociclos, UFSM, RS.

OSPS-09 Synthesis and Anti-T. cruzi Evaluation of Arylthiosemicarbazones Oliveira, A.D.1*; Espíndola, J.W.1; Gomes, P.A.T.1; Barbosa, M.O.1; Moreira, D.R.1; Leite, A.C.1; Brondani, D. .2; Oliveira, A.P.3; Oliveira, B.C.3; Neves, J.K.A.3; Pereira, V.R.A.3. 1LpQM - UFPE . 2LabSinfa – UFPE; 3CPqAM, FIOCRUZ, Recife, PE.

OSPS-10 Antifungal activity against Candida albicans of organotin compounds derived from carboxylate ligands Barbosa, A. S. L.1*; Guedes, J. S.1; Bastos, M. L. A.2; Meneghetti, M. R.1 1IQB, UFAL. AL, Brasil. 2Escola de Enfermagem e Farmácia. UFAL, AL, Brasil.

OSPS-11 FPY-3, a new N-benziltiazolidine derivative with an atypical antipsychotic profile, protects against the excitotoxicity Betti, A.H.1,4*; Fraga, C.A.M.3; Barreiro, E.3; Do Rego, J.L.4; Do Rego, J.C.4; Lima, M.C.A.2; Galdino, S.2; Pitta, I.2; Rates, S.M.K.1, Vaudry, D.4 1PPGCF, UFRGS; 2GPIT, UFPE; 3LASSBio, UFRJ; 4INSERM U982, Université de Rouen, França.

OSPS-12 Chiral Epoxy-α-acyloxycarboxamides as Inhibitors of Cathepsins K, L and V Deobald, A. M.;* Ávila, R. M. D.; Vieira, P. C.; Paixão, M. W.; Corrêa, A. G. Department of Chemistry, UFSCar, São Carlos, SP, Brazil.

OSPS-13 Synthesis and analgesic activity of new N-acylhidrazone derivates planned as new compounds to treat sickle cell disease Svendsen, A. F.*1; Ercolin, L. R.1; Rosseto, L. A.1; Chelucci, R. C.1; Mota R. M.1; Cerecetto H.2; Gonsalez, M.2; Chung, M.C.1; Santos, J. L.1 1School of Pharmaceutical Science, UNESP, Brazil. 2School of Chemistry, University of the Republic – Uruguay

OSPS-14 Synthesis and biological evaluation of novel quinoline derivatives against Plasmodium falciparum Carvalho, A. S.1; Boechat, N.1* Aguiar, A. C. C.2,3; Krettli, A. U.2,3 1Instituto de Tecnologia em Fármacos, Farmanguinhos, FIOCRUZ, RJ, Brazil. 2Laboratório de Malária, Instituto de Pesquisas René Rachou, FIOCRUZ, MG, Brazil. 3PPGMM. Faculdade de Medicina. UFMG, MG, Brazil.

OSPS-15 Synthesis and antioxidant properties of NO donor derivatives designed as antichagasic compounds

*Bosquesi, P.L1.; Oliveira, J.R.S1.; Melo, T.R.F1.; Fachin, J.P.O1.; Silva, F.A.J1.; Santos, J.L1.; Chung, M.C1. 1School of Pharmaceutical Science, UNESP, Araraquara, Brazil.

OSPS-16 Evaluation of the inhibitory activity of pathogenic yeasts in a new class of synthetic hydrazones Casanova, B. B1*.; Muniz, M. N1.; Fuentefria, A. M2.; Gosmann, G1.; Gnoatto, S. C. B1.; 1Laboratório de Fitoquímica e Síntese Orgânica, UFRGS, RS, Brazil. 2Laboratório de Micologia Aplicada, UFRGS, RS, Brazil.

OSPS-17 Pharmacokinetic study of ascorbic acid in post-confluent differentiated CaCo-2 cells Costa, C.S.C.*; Guimarães, T.T.; Pedrosa, C.; Rocha-Leão, M.H.; Pierucci, A.P.T.R. UFRJ, RJ, Brazil

OSPS-18 Antinociceptive mechanism of the hydantoin IM-7 does not involve GABAA receptors nor KATP channels pathways Carvalho, F.L.*1; Fonsêca, D.V.1; Salvadori, M.G.S.S.1; Penha, A.R.S.1; Salgado, P.R.R.1; Braga, R.M.1; Paulo, L.L.1; Figueiredo, D.A.F.1; Souza, S.A.2; Athayde-Filho, P.F.2; Almeida, R.N.1 1 Laboratório de Psicofarmacologia, UFPB, Paraíba, Brazil. 2Departamento de Química, UFPB, Paraíba, Brazil.

OSPS-19 Antibacterial and cytotoxic activity of novel compounds Triazenes complexed with gold (I). Kempfer, C. B.*1; Horner, R.1; Tizotti, M. K.1; Sousa, L. U.1; Zambiazi, P. J.2; Nunes, M. S.1; Horner, M.2 1UFSM, Departamento de Análises Clínicas e Toxicológicas, RS, Brasil. 2UFSM, Departamento de Química, RS, Brasil.

OSPS-20 Synthesis of some Piperazine Derivatives with Potential Activity against Tuberculosis Costa, C.F.1; Ornelas, D.1,2; Facchinetti, V.1; Lourenço, M.C.S.3; de Souza, M.V.N.1; Vasconcelos, T.R.A.2; Gomes, C.R.B.3,* 1-Fiocruz/Farmanguinhos, RJ, Brazil. 2-UFF, IQ/GQO, RJ, Brazil. 3-Fiocruz/IPEC, RJ, Brazil.

OSPS-21 Fatty acid amides: potent inhibitors of cancer cell proliferation Santos, D. S.;1* Rodrigues, M. O.;1 Piovesan, L. A.;1 D’Oca, M. G. M.;1 Ruiz, A. L. T. G.;3 Carvalho, J. E.3 1Laboratório Kolbe de Síntese Orgânica – FURG, RS. 2Laboratório de Síntese Orgânica – UFRGS, RS. 3Centro Pluridisciplinar de Pesquisas Químicas, Biológicas e Agrícolas – Unicamp, SP.

OSPS-22 Thiazolidinones from 2-picolilamine: Sonochemical synthesis andantioxidant activity. Bosenbecker, J.;1 Gouvêa, D.P.;1* Bareño, V.D.O.;1 Oliveira, P.S.;2 Dutra, F.S.P.;2 Stefanello, F.M.;2 Barschak, A.G.;2 Cunico W.1 * 1NuQuiA – Núcleo de Química Aplicada, CCQFA, UFPel 2Laboratório de Biomarcadores,

CCQFA, UFPel.

OSPS-23 Cytotoxicity and potential antiparasitic and immunomodulatory of molecules thiazole and phtalil-thiazole Santiago, E. F*.1; Oliveira, R. A.1; Gomes, P. A. T. M.1; Espíndola, J. W. P.1; Barbosa, M. O.1; Silva, E. B.1; Moreira, D. R. M.1; Pereira V. R. A.2; Silva, A. C.2; Santos, T. A. R.2; Souza, V. C. A.3; Oliveira, S. A.3; Leite, A. C. L.1. 1Laboratory of Planning and Medicinal Chemistry - UFPE, PE, Brazil; 2Department of Immunology - CpqAM/FIOCRUZ, PE, Brazil; 3Laboratory of immunopathology - CpqAM/FIOCRUZ, PE, Brazil.

OSPS-24 Synthesis of new thiosemicarbazones: Insecticide larval candidates planned by strategic bioisosterism Silva, E. B.1; Cardodo, M. V. O.; Espíndola, J. W. P.1; Navarro, D. M. A. F.2; Oliveira, A. R.; Moreira, D. R. M.1; Siqueira, L. R1; Oliveira, G. B. 1; Leite, A. C. L.1*; 1Department of Pharmaceutical Sciences, CCS, UFPE, PE. 2DQF, CCEN, UFPE.

OSPS-25 Synthesis of cyclohexylethylphosphocholine - a novel miltefosine analogue

Lima, E.J.C.*; Tanabe, C.A.Y.; Sá, M.M.; Rangel-Yagui, C.O.

Department of Pharmaceutical Sciences, USP, SP, Brazil.

OSPS-26 Regioselective synthesis and antimicrobial evaluation of new 1-aryloxyacetyl, 1-thiophenoxyacetyl- and 1-phenylaminoacetyl-substituted 3-alkyl(aryl/heteroaryl)-5-trifluoromethyl-5-hydroxy-4,5-dihydro-1H-pyrazoles Pittaluga, E. P.; Bonacorso, H. G.*; Alves, S. H.; Schaffer, L. F.; Cavinatto, S.; Porte, L. M. F.; Paim, G. R.; Junges, A. F.; Moraes, M. C.; Martins, M. A. P.; Zanatta, N. Núcleo de Química de Heterociclos (NUQUIMHE), UFSM, RS, Brazil.

OSPS-27 Design of new snake venom metalloproteinase BaP1 inhibitors Villalta-Romero, F.1; Gutiérrez, J. M.2; Pérez-Payá, E.3; Espíndola, A. P.1; Tasic, L.1* 1Instituto de Quimica, UNICAMP, Brasil; 2Instituto Clodomiro Picado, Universidad de Costa Rica, Costa Rica; 3Centro de Investigación Príncipe Felipe

OSPS-28 (ClCH2)2Mg.LiCl: An Efficient Reagent for the Synthesis of Chlorohydrins. Toledo, F. T.; Nishimura, R. H. V.; Lopes, J. L. C.; Clososki, G. C.* FCFRP – Universidade de São Paulo, Ribeirão Preto – SP –Brazil

OSPS-29 Antileishmanial activity and cytotoxicity of benzaldehyde-thiosemicarbazones derivates from S-(-)-limonene. Vandresen, F.1; Almeida, S. A.1; Falzirolli, H.1; Alves, V. G.1; Britta, E.2; Nakamura, C. V.2; Silva, C. C.1* 1Universidade Estadual de Maringá. Fitosin-Departamento de Química. 2Universidade Estadual de Maringá, Departamento de Ciências Básicas da Saúde. PR, Brazil.

OSPS-30 New heterogeneous palladium catalyst in Dynamic Kinetic Resolution of -methylbenzylamine Labussiére, G. M.; Domingues, F. S.; de Lima, S. M.; Siqueira, F. A.* Instituto de Ciências de Ciências Ambientais, Químicas e Farmacêuticas – UFSP,

Diadema. SP, Brasil.

OSPS-31 Design, synthesis and pharmacological evaluation of novel acetylcholinesterase Inhibitors designed as new drug candidate prototypes for the treatment of Alzheimer’s disease F. P. D. Viegas1,2, M. F. Silva1, M. M. Riquiel1, F. C. Vilela3, L. Orlandi3, A. Giusti-Paiva3, N. G. Castro4, T. F. M. Areas4, F. M. R. Silva 4; C. Viegas Jr*1,2 1LFQM- Laboratório de Fitoquímica e Química Medicinal, UNIFAL, MG, Brazil. 2PPGQ, UNIFAL -MG, Brazil. 3Laboratório de Ciências Fisiológicas, UNIFAL, MG, Brazil. 4Laboratório de Farmacologia Básica e Clínica, UFRJ, RJ, Brazil.

OSPS-32 Antifungal Evaluation of Heterocyclic Thiazolidinones Marques, G.H.;1* Kunzler, A.;2 Bareño, V.D.O.;2 Cunico, W.;2 Silva, V.L.;1 Nascente, P.S.1 1Laboratório de Micologia, Instituto de Biologia, UFPel. 2NuQuiA - Núcleo de Química Aplicada, CCQFA, UFPel.

OSPS-33 Analysis by Quantum Mechanical of the Inhibition of NS3-NS2B protease for peptide-based inhibitor Ourique, G. S.1*, Lima Neto, J. X.1, Oliveira, J. I. N.1, Fulco, U. L.1, Freire, V. N.2, Albuquerque, E.L.1 Department of Biophysics e Pharmacology (DBF), UFRN. 2Department of Physics, UFC.

OSPS-34 Allylic thiocyanates as a new class of antitubercular agents G. P. Silveiraa, M. Ferreirab, L. Fernandesc, G. C. Moraskid, Sa. Choe, S. G. Franzblaue, M. M. Sáb,* aInstituto de Química, UFRGS/RS, Brazil. bDepartamento de Química, UFSC/SC, Brazil. cCoordenação de Engenharia Química, UTFP/PR, Brazil. dDepartment of Chemistry and Biochemistry, University of Notre Dame, USA. eInstitute for Tuberculosis Research, College of Pharmacy, University of Illinois at Chicago, USA.

OSPS-35 8-Hydroxyquinoline Schiff-bases as Therapeutics for Alzheimer’s Disease: physicochemical properties and in vitro biological screening Gomes, L. M. F.1; Vieira, R. P.1; Jones, M.2; Da Silva, J. G.1; Orvig, C.3; Storr, T.2*; Beraldo, H.1* 1Departamento de Química, UFMG, MG, Brasil. 2Department of Chemistry, Simon Fraser University, Canada. 3Department of Chemistry, University of British Columbia, Canada.

OSPS-36 Synthesis and in vitro anti Mycobacterium tuberculosis activity of furoxan and benzofuroxan derivatives Santos, J.L.*1; Pavan, F.R.1; Souza, P.C.1; Barros, H.B.; Silva, M.; Leite, C.Q.F.; González, M.2; Chung, M.C.1; Cerecetto, H.2 1UNESP, School of Pharmaceutical Science, Araraquara, SP, Brazil 2 Universidad de la República, Facultad de Química, Montevideo, Uruguay.

OSPS-37 Synthesis and antimicrobial activity of parabens derivatives Fernandes, J. P. S.1*; Savino, G.1; Amarante, A. C. G.1; Correa, M. F.2; Ferrarini, M.2 1Centro de Ciências Biológicas e da Saúde, Universidade Presbiteriana Mackenzie;

2Centro Universitário São Camilo.

OSPS-38 Synthesis, Antifungal Activity and SAR of 2-imino-4-thiazolidinone Derivatives Campos Jr, J.C.1*; Bierhals, M.P.1; Kunzler, A.1; Nascente, P.S.2; Cunico, W.1; Siqueira, G.M.1; 1Núcleo de Química Aplicada. CCQFA, UFPel. 2Laboratório de Micologia, UFPel.

OSPS-39 Hydrazones: inhibitors of acetylcholinesterase? Petronilho, E. C.1; Castro, N. G.2; Silva, F. M. R.2; Pinto, A. C.3; Figueroa-Villar, J. D.1* 1Medicinal Chemistry Group, Department of Chemistry, IME, Brazil. 2Biomedical Science Institute, UFRJ, Brazil.3Institute of Chemistry, UFRJ, Brazil.

OSPS-40 Thiosemicarbazones as Potent Larval Insecticides Espíndola, J. W. P.*2; Oliveira, A. D. T.2; Silva, E. B.2; Oliveira, A. R.2; Moreira, D. R. M.2 ; Navarro, D. M. A. F.1; Leite, A. C. L.2; Brondani, D. J.2 ; Santos, T.A.R.3; Silva, A.C.3 ; Rocha, L.F.3; Pereira, V. R. A.3 1DQF, CCEN, UFPE, Recife. 2Department of Pharmaceutical Sciences, CCS, UFPE, PE. 3CPqAM, FIOCRUZ, PE.

OSPS-41 Design, Synthesis and Biological Evaluation of Sulfur-Containing 1,1-Bisphosphonic Acids against Parasitic Diseases Szajnman, S. H.;1 Recher, M.;1 Barboza, A. P.;1 Li, Z.-H.;2 Galizzi, M.;2 Ferrer-Casal, M.;1

Docampo, R.; 2Moreno, S. N. J.; 2 Rodriguez, J. B.1,* 1Departamento de Química Orgánica and UMYMFOR (CONICET–FCEyN), Facultad de Ciencias Exactas y Naturales, UBA, Argentina; 2Center for Tropical and Emerging Global Diseases and Department of Cellular Biology, University of Georgia, USA

OSPS-42 Mycobacterium tuberculosis histidinol dehydrogenase (EC 1.1.1.23): Synthesis, inhibition and docking studies of novel hydrazones derived from L-histidine Lunardi, J.1,2,3*; Nunes, J.E.S.2; Raupp, A. S.2,3; Rostirolla, D. C.3; Timmers, L. F. S. M.1,4; Souza, O. N.1,4; Basso, L. A.1,2,3; Machado, P.1,3; Santos, D. S.1,2,3.* 1PPG Biologia Celular e Molecular, PUCRS, Brazil. 2Quatro G Pesquisa & Desenvolvimento LTDA – TECNOPUC, RS, Brazil. 3Centro de Pesquisas em Biologia Molecular e Funcional, INCT em Tuberculose, PUCRS, RS, Brazil. 4Laboratório de Bioinformática, Modelagem e Simulação de Biossistemas, PUCRS– RS, Brazil.

OSPS-43 Synthesis of alkylphosphocholines potentially less hemolytic than the drug Miltefosine Pachioni, J. A.1*; Magalhaes, J. G.1; Parise - Filho, R.1; Yagui, C. O. R1 * 1USP– Faculdade de Ciências Farmacêuticas –Cidade Universitária.

OSPS-44 Assessment of genotoxic effect of α-(phenylselanyl) acetophenone by the comet assay in mice leukocytes Gerzson, M. F. B.1*; Martinez, D. M.2; Casaril, A.1; Ricordi,V.G.2; Alves, D.2; Savegnago, L.1 1Centro de Desenvolvimento Tecnológico-CDTec, Grupo de Pesquisa em Neurobiotecnologia (GPN), UFPel, Brazil. 2PPGQ, Laboratório de Síntese Orgânica

Limpa - LASOL - UFPel - Brazil.

OSPS-45 Synthesis, structural characterization and study of leishmanicidal activity of carboxylates complexes of antimony (V). Melo, G.M.A.1*; Queiroz, A.C.2; Omena, R.J.M.1; Dias, T.M.F.2; Alexandre-Moreira, M.S.2; Meneghetti, M.R.1. ¹Group of Catalysis and Chemical Reactivity (GCaR) – IQB – UFAL. ²Laboratory of Pharmacology and Immunology (LaFI) –ICBS – UFAL.

OSPS-46 Kinetics studies and molecular docking of tacrine analogs towards cholinesterases Terra, B.S.1; de Aquino, R.A.N.1, da Silva, D.L.1; Modolo, L.V.2, de Fátima, A.1 1Grupo de Estudos em Química Orgânica e Biológica (GEQOB), ICEx, UFMG, MG.2Grupo de Estudos em Bioquímica de Plantas (GEBioPlan), ICB, UFMG, MG,31279.

OSPS-47 Determination of Cl50 acridine isoquinoline derivatives. Serafim, V. L.1; Monteiro, M. B.1; Pitta, I. R. 2; Lima, M. C. A.2; Moura, R. O.1*. 1Departamento Ciências Biológicas, UEPB, PB, Brasil. 2Departamento de Antibióticos, UFPE, PE, Brasil.

OSPS-48 Synthesis and Antitumor Activity in vitro of acridine derivatives. Serafim, V. L.1; Lima, M. C. A2; Pitta, I. R.2; Moura, R. O.1*. 1Departamento Ciências Biológicas, UEPB, PB, Brasil 2Departamento de Antibióticos, UFPE, PE, Brasil.

OSPS-49 Synthesis of coumarin derivatives starting from phenolic compounds with potential anti- Trypanosoma cruzi activity Nascimento, F.G.¹; Silveira, E.S.¹; Vianna, D.R.¹; Birriel, E.2; Varela, J.²; González, M.²; Cerecetto, H.²; Eifler-Lima, V.L.¹ 1LaSOM/Laboratório de Síntese Orgânica Medicinal, UFRGS, RS; 2Grupo de Química Medicinal, Facultad de Ciencias-Facultad de Química, UdelaR.

OSPS-50 Synthesis and in vitro antitumor activity of cycloalkyl[b]thiophene derivatives Dantas, N.1, Luna, I. S.1; Monteiro, M. B.1; Gonçalves-Silva, T.2, Mendonça Jr, F. J.1* 1Laboratório de Síntese e Planejamento de Fármacos, PB, Brazil, 2Departamento de Antibióticos, UFPE, PE, Brazil.

OSPS-51 Synthesis of new structural analogues of harmane and their inhibitory activity of cholinesterases Nogueira, M. C. O1; Kummerle, A. E. 1; Junker, J.2; Rumjanek, V. M.1; 1Departamento de Química, UFRRJ, Brazil. 2FIOCRUZ - Manguinhos, RJ, Brazil

OSPS-52 Synthesis and evaluation of novel antileishmanial compounds de Lima, E. C1; Branco, F. S. C.1,2 ; Pinto, E. G.3; Tempone, A. G.3 ; Pinto, A. C.2; Boechat, N.*1; 1FIOCRUZ – Farmanguinhos - Departamento de Síntese Orgânica – Lab. Síntese 1. 2UFRJ - IQ. 3Instituto Adolfo Lutz, Centro de Parasitologia e Micologia, SP

OSPS-53 Biological assessment and molecular modeling of N-phenyl-thiadiazolium phenylamine salts ascholinesterase inhibitors Linhares, P. C.; Lira, A.F.; Ferreira, W.S.; Silva, D.R.; Sant`Anna, C.M.R.; Echevarria, A.; Lima, M. E. F.; Rumjanek, V. M. UFRRJ, ICE, Departamento de Química.

OSPS-54 Synthesis and Antimalarial Activity of Primaquine-Thiazolidinone Derivatives. Neuenfeldt, P.D.;*1,3 Drawanz, B.B.;1 Bosenbecker, J.;1 Aguiar, A.C.C.;2 Krettli, A.U.;2 Cunico, W.1 1NuQuiA - Núcleo de Química Aplicada, CCQFA, UFPel. 2Centro de Pesquisas René Rachou-Fiocruz, Laboratório de Malária. 3Laboratório de Estrutura e Atividade, Departamento de Química, UFSC.

OSPS-55 Esterification Approaches to the Hept-1-en-4-yl 5-acetoxyHept-6-enoate, a Key Intermediate in the Synthesis of (-)-Putaminoxin Vassiliades, S. V.*; Monteiro, P. H.; Bianco, G. G.; Longo Jr., L. S.† Instituto de Ciências Ambientais, Químicas e Farmacêuticas – UFSP, SP, Brazil.

OSPS-56 Synthesis of novel paraconic acid analogs. Rodrigues, S. M. M.*; da Silva, Gil V.J., Constantino, M. G. USP, Ribeirão Preto-SP, Brazil.

OSPS-57 Binuclear palladium(II) compounds containing pyrazolato bridges: synthesis and antimycobacterial activity Franchi, S. J. S.1*; Da Silva, C.1; Cristante, V. M.1; Silva, P. B.1; Lemos, S. C.1; Netto, A. V. G.1; Mauro, A. E.1; Frem, R. C.1; Pavan, F. R.2; Souza, P. C.2, Leite, C. Q.2.* 1UNESP, Instituto de Química de Araraquara, SP-Brazil; 2UNESP, Faculdade de Ciências Farmacêuticas, Araraquara-SP-Brazil.

OSPS-58 Synthesis and Antimicrobial activity of a 5-substituted thiazolidine derivative Silva1, I. M*.; Plastino1, P. J.; Sena1, K. X. F.; Albuquerque1, J. F. C. 1Departamento de Antibióticos, UFPE, Pernambuco, Brazil.

OSPS-59 Synthesis of γ-nitro esters: intermediates advanced to obtain pharmaceuticals Baclofen, Phenibut and Pregabalin Silva, J. C.1*, D’Oca, C.R.M.1; Moro, C. C.1; Russowsky, D.1 1Laboratorio de Sínteses Orgânicas, UFRGS.

OSPS-60 New promising routes to natural and synthetic heterocyclic quinones Silva-Jr, P.E.*; Emery, F.S. Faculty of Pharmaceutical Sciences of Ribeirão Preto, USP, SP, Brazil.

OSPS-61 Anti-Candida, anti-enzyme activity and cytotoxicity of 3,5-diaryl-4,5-dihydro-1H pyrazole-1-carboximidamides Oliveira, S.G.1*; Pizzuti, L.2; Quina, F.H.3; Flores, A.F.4; Lund , R.G.1; Lencina, C.L.5; Pereira, C.M.5; Piva, E.6 1Laboratory of Microbiology, UFPel 2Universidade Federal da Grande Dourados, MS, Brazil 3IQ-NAP-PhotoTech, USP, SP, Brazil. 4Department of Chemistry, UFSM, RS, Brazil.

5Laboratory of Bioative Heterocycles and Bioprospection (LAHBBio), UFPel. 6Department of Restorative Dentistry, UFPel

OSPS-62 Synthesis and pharmacological evaluation of enamine derivatives of diethyl ethoxymethylenemalonate (EMME) Valverde, S.S.a,b, Souza, S.P.a*; Lima, A.Ba; Oliveira, T.B.b Costa, F.N.c; Calheiros, A.S.c; Frutuoso, S.V.c; Figueroa-Villar, J.D.a. * aChemical Engineering Department, IME, RJ, Brazil. bInstitute of Technology in Pharmaceuticals, FarManguinhos, FIOCRUZ, RJ, Brazil. cImmunopharmacology Laboratory, IOC, FIOCRUZ, RJ, Brazil.

OSPS-63 Synthesis and antibacterial evaluation of phenanthrene derivatives Azeredo, S. O. F.*; Cruz, J. S.; Figueroa-Villar, J. D. IME, Departamento de Engenharia Química.

OSPS-64 Synthesis and evaluation of antinociceptive activity of natural products derivatives Souza, S.P.a*; Bastos-Lima, A.a; Valverde, S.S.a,b; Costa, N.F.c; Calheiros, A.S.c; Lima, K.S.a; Frutuoso, S.V. c; Figueroa-Villar, J.D.a; Lima, A.L.a. * aChemical Engineering Department, IME, RJ, Brazil. bInstitute of Technology in Pharmaceuticals, FarManguinhos, FIOCRUZ, RJ, Brazil. cImmunopharmacology Laboratory, IOC, FIOCRUZ, RJ, Brazil.

OSPS-65 Antitumor activity of LaSom 65, a Monastrol derivated compound, against gliomascell lines in culture Stuepp, C. S.1; Figueiró, F.1; Mendes, F. B.1; Jandrey, E.1; Braganhol, E.1; Bernardi, A.1; Frozza, R.1; Salbego, C.1; Canto, R. F. S.2; Russowsky, D.3; Eifler-Lima V. L.2; Battastini A. M. O.1* 1Departamento de Bioquímica, ICBS, UFRGS; 2Laboratório de Síntese Orgânica Medicinal/LaSOM, UFRGS; 3Instituto de Química, UFRGS, RS, Brasil.

OSPS-66 New trifluoromethyl-containing (E)-N’-arylidene-[3-alkyl(aryl/heteroaryl)-4,5-dihydro-1H-pyrazol-1-yl]carbohydrazides: Synthesis and antioxidant activity. Cavinatto, S.; *Bonacorso, H.G.; Pittaluga, E. P.; Porte, L.M.; Navarini, J.; Stuker, C.Z.; Moraes, M.; Oliveira, L. M.; Paim, G.R.; Flores, A.F.; Martins, M.A.; Zanatta, N. Núcleo de Química de Heterociclos (NUQUIMHE), UFSM, RS, Brazil.

OSPS-67 Synthesis, NO-donor ability, analgesic and anti-platelet activity of new furoxanyl hybrid compounds *Melo, T.R.1; Chelucci, R. C.;1 Bosquesi, P. L.1P; Pires, M. E.L.2; Marcondes, S.2; Chung, M.C.1; Santos, J.L1 1School of Pharmaceutical Science, UNESP, Araraquara, Brazil; 2Pharmacology Laboratory, UNICAMP, Brazil

OSPS-68 Synthesis and evaluation of the anticonvulsant activity of a dimeric palladium (II) complex, DIAZPdClD Barros, W.B.Z.1*; Reys, J.R.M.2; Sabino, F.S.2; Quintans-Júnior, L.J.3; Quintans, J.S.3; Santana, M.T.3; Meneghetti, M. R.1

1Instituto de Química e Biotecnologia (IQB). UFAL – AL, Brasil. 2Escola de Enfermagem e Farmácia UFAL. AL, Brasil. 3Departamento de Fisiologia. UFSE. SE, Brasil.

OSPS-69 Synthesis and antineoplasic evaluation of novel naphthothiazepine derivatives Martínez, W.M.1*; Da Silva, P.H.1; Militão, G.C.2; Silva, R.O.1 1UFPE, Depto. de Química Fundamental, Brazil. 2UFPE, Depto. de Fisiologia e Farmacologia, Brazil.

OSPS-70 Design, synthesis and antimicrobial activity of furfuryliden derivatives against nosocomial pathogens Zorzi, R.R.*; Bortolozzo, L.S.; Jorge, S.D.; Palace-Berl, F.; Tavares, L.C. Department of Biochemical and Pharmaceutical Technology, FCF/USP; FCF-USP, Butantã. São Paulo, SP.

OSPS-71 Multicomponent synthesis of tetrahydropiridines derivatives with potential antimalarial activity Martins, L. M.; * da Silva, B. H. S. T.; Silva-Filho, L. C. POSMAT - Universidade Estadual Paulista Júlio de Mesquita Filho, Bauru-SP, Brazil.

OSPS-72 Synthesis of side chain do construct derivatives of triterpenic compounds Maurício M. Victor1,2*, Jorge M. David1,2*, Maria C. Kuliakita1,2* 1Depto de Química Orgânica, IQ, UFBA, Salvador – BA, Brasil; 2Instituto Nacional de Ciência e Tecnologia/INCT em Energia e Ambiente, UFBA, BA, Brasil.

OSPS-73 Synthesis of Modified Dipeptide containing 1,2,3-triazole group via “Click Chemistry” applicable to modified long chain peptides Lima*, M. M.; Carvalho, I. Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP.

OSPS-74 Synthesis of new benzenesulfonamides as possible antimalarial prototypes Boechat, N.*; Ferreira, M. L. G.; Júnior, C. C. S.; Pinheiro, L. C. S. Fundação Oswaldo Cruz, Instituto de Tecnologia em Fármacos, RJ, Brazil.

STRATEGIES IN DRUG DESIGN

Code Title SDD-01 Thermal analysis of new anti-inflammatory prodrugs without

gastroulcerogenic effect Almeida, A.E.*1; Oliveira, E.V.1; Crespi, M.S.2; Santos, J.L.1; Chung, M.C.1 1UNESP, School of Pharmaceutical Science; 2UNESP, Chemistry Institute.

SDD-02 Molecular modeling studies of potential inhibitors of AgamOBP1 from Anopheles gambiae Affonso, R. S.*1; Guimarães, A. P.1; Oliveira, A. A.1; Slanna, G. B. C. A.2; França, T. C. C.1 1Laboratório de Modelagem Aplicada a Defesa Química e Biológica (LMDQB), Seção

de Engenharia Química, IME, RJ.2Curso de Farmácia, UFRJ, Campus Macaé.

SDD-03 Leishmanicidal activity of a family of thiosemicarbazones and their antimony(III) complexes 1*Queiroz, A.C.; 2Reis, D.C.; 2Ferraz, K.S.O.; 2Parrilha, G.L.; 1Araújo, M.V.; 1Matta, C.B.B.; 1Melo, G.M.A.; 3Barreiro, E.J.; 2Beraldo, H.O.; 1Alexandre-Moreira, M.S. 1Laboratory of Pharmacology and Immunity– UFAl, Brazil; 2Research Laboratory of Medicinal Inorganic Chemistry, UFMG, Brazil; 3Laboratory of Synthesis and Evaluation of Bioactive Substances, UFRJ, Brazil.

SDD-04 Cloning, expression, purification and characterization of Fumarate Hydratase from Schistosoma mansoni Luiz de Souza, A.*1; Pereira, HM2, Nonato, M.C.1 1Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP. 2Instituto de Física de São Carlos, USP.

SDD-05 Cheminformatics analysis of skin sensitization and permeability Alves, V. M.1,2; Muratov, E.2; Fourches, D.2; Andrade, C. H.1; Tropsha, A.2* 1Faculty of Pharmacy, UFGO, GO, Brazil. 2Eshelman School of Pharmacy, University of North Carolina, NC, USA.

SDD-06 Development of molecular targets models for PfHT by comparative modeling Fonseca, A.L.*1; Nunes, R.R. 1; Comar Jr, M.1; Alves, R.J.2; Varotti, F.P.1; Taranto, A.G.1.; 1Universidade Federal de São João del Rei - Campus CCO - MG.2UFMG-MG.

SDD-07 Indatraline-based inhibitors of Trypanothione Reductase from T. cruzi: Investigation of binding modes by molecular docking studies Sodero, A. C. R.*; Freitas, C. A.; Souza, A. M. T.; Cabral, L. M.; Rodrigues, C. R. 1UFRJ, Faculty of Pharmacy, RJ, Brazil.

SDD-08 Agonism and antagonism of the glutamatergic receptor iGluR2 Martins, A.C.V. 1*; Lima-Neto, P.1; Freire, V. N.3 1Departamento de Química Analítica e Físico-Química, UFC, Ceará. 2Departamento de Física, UFCE, Ceará.

SDD-09 Molecular modeling studies of Thymidylate Kinase from Variola virus Guimarães, A. P.*1; Ramalho, T. C. C2.; França, T. C. C.1 1Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense, IME, RJ, Brazil. 2Chemistry Department, Federal University of Lavras, Brazil.

SDD-10 Quantum Biochemistry Computations at the Development of Anticancer Drugs *Bezerra, E. M.1; da Costa, R. F.2; Saraiva, R. A.3; Nogara, P. A.3; Rocha, J. B. T.3; Martins, A. M. C.1; Caetano, E. W. S.4; Albuquerque, E. L.5; Freire, V. N.2 1Programa de Pós-Graduação em Ciências Farmacêuticas, UFC, CE, Brazil; 2Departamento de Física, UFC, CE, Brazil; 3Centro de Ciências Naturais e Exatas, Laboratório de Bioquímica Toxicológica, UFSM, RS, Brazil; 4IFCE, CE, Brazil; 5Departamento de Biofísica e Farmacologia, UFRN, Natal, RN, Brazil.

SDD-11 NatProDB’s expansion with chemical structures for the search of enzymes

inhibitors for the Moniliophtera perniciosa. Souza, B. C. *; Santos, I. A.; Santos, G. C.; Santos Junior, M. C.; Duarte, A. A. Laboratório de Modelagem Molecular - LMM, Universidade Estadual de Feira de Santana. Bahia, Brasil.

SDD-12 Biotransformation as a useful tool in the search for new bioactive derivatives of beta-lapachone Paludo, C.R.*1; Silva-Junior, E.A.1; Santos, R.A.2; Pupo, M.T.1; Emery, F.S.1; Furtado, N. A. J. C.1 1Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Brazil. 2Núcleo de Pesquisas em Ciências Exatas e Tecnológicas da Unifran, Brazil.

SDD-13 QM/MM studies for organochlorine compounds with human estrogen receptors α and β Santana, C. S.1,2*; Cardoso, L. A. 1,2; Leite, F. H. A.2; Santos, E. 1,2; Santos Junior, M. C2 1Programa de Pós-Graduação em Recursos Genéticos Vegetais; 2Laboratório de Modelagem Molecular (LMM); 1,2Universidade Estadual de Feira de Santana, Bahia, Brasil.

SDD-14 On the Discovery of New Non-peptidic Cruzain Inhibitors Wiggers, H. J.; Rocha, J. R.; Cheleski, J.; Montanari, C. A.* Grupo de Química Medicinal do IQSC/USP. Instituto de Química de São Carlos. USP. São Carlos/SP.

SDD-15 Docking Studies on the binding interactions between benzophenone derivatives and estrogen receptor Freitas, C.A.1*; Corrêa, B.A.M.1; Sodero, A.Cr.1; Souza, A.M.T.1; Castro, H.C.2; Cabral, L.M.¹; Rodrigues, C.R.¹. ¹UFRJ, Rio de Janeiro-RJ, Brazil. 2UFF, Niterói-RJ, Brazil.

SDD-16 Optimization of the expression and purification of recombinant rhodesain, a therapeutic target for African Sleeping sickness Coelho, P. L.¹; Cruz, L. F.1; Fradico, J.1; Ferreira, R. S.1*. 1Departamento de Bioquímica e Imunologia do Instituto de Ciências Biológicas, UFMG, MG – Brasil .

SDD-17 Comparing ACE inhibitors with quantum biochemistry computations *da Costa, R. F.1; Bezerra, E. M.2; A. M. C.; Martins, A. M. C2; Caetano, E. W. S.3; Cavada, B. S.4; Albuquerque, E. L.5; Freire, V. N1. 1Departamento de Física, UFC, CE, Brazil; 2Programa de Pós-Graduação Ciências Farmacêuticas, UFC, CE, Brazil; 3Departamento de Bioquímica, UFC, CE, Brazil; 4Instituto Federal de Educação, Ciência e Tecnologia do Ceará (IFCE), CE, Brazil; 5Departamento de Biofísica e Farmacologia, UFRN, RN, Brazil.

SDD-18 Molecular Modeling studies of Stereoeletronic Properties by chalcones and hydrazides antichagasic candidates

Vital, D. G.*; Ferreira, E. I.; Trossini, H. G. G.; Department of Pharmacy, Faculty of the Pharmaceutical Science, USP, SP, Brazil.

SDD-19 Docking studies of potential inhibitors of dihydrofolate reductase from Coxiella burnetii. Souza, F. R.*1; Guimarães, A. P.1; Freitas, M. P.2; França, T. C. C.1 1Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense, IME, RJ, Brazil. 2Chemistry Department, Federal University of Lavras, Brazil.

SDD-20 Inhibitors of Nucleoside Hydrolase of L. donovani as potential drugs for treatment of Visceral Leishmaniasis. Rennó, M.N;1,2 França, T.C.C.;1 Palatnik-de-Souza, C.;3 Tinoco, L. W.;4 Figueroa-Villar, J.D.1* 1Departamento de Química, IME, RJ. 2Departamento de Farmácia, UFRJ, Macaé, RJ. 3Instituto de Microbiologia, UFRJ, RJ. 4Núleo de Pesquisa Produtos Naturais, UFRJ, RJ.

SDD-21 2D- and 3D-QSAR studies for a series of oxadiazoles inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase Filho, C.C.M.*; Neves, B.J.; Andrade, C.H. Laboratório de Modelagem Molecular (LabMol), Faculdade de Farmácia, UFGO – GO, Brazil.

SDD-22 Hypoglycemiant ribofuranosyl triazoles non-competitively inhibit glycosidases from GH13 family by binding to the substrate binding cleft Daltro, P. S.1; Ferreira, S. B.2,3; Kaiser, C. R.2; Ferreira, V. F.4; Senger, M. R.1; Silva-Jr, F. P.1* 1Fundação Oswaldo Cruz, Instituto Oswaldo Cruz, Laboratório de Bioquímica de Proteínas e Peptídeos, Brazil; 2UFRJ, Instituto de Química, 3UFRJ, Macaé, Brazil; 4UFF, Instituto de Química, CEG, Brazil.

SDD-23 Multiple complexation of cyclodextrin with soy isoflavones present in an enriched fraction Yatsu, F. K. J.1; Koester, L. S.1; Lula, I.2; Passos, J. J.2; Sinisterra, R.2; Bassani, V. L.1* 1Programa de Pós-Graduação Ciências Farmacêuticas, UFRGS, RS, Brazil. 2Departamento de Química, Instituto de Ciências Exatas, UFMG, MG, Brazil.

SDD-24 Docking Study of Flavonoids Interaction with Snake Venom PLA2 Binding Site Ferreira, F. B.*; Castro, R. N.; Sant'Anna, C. M. R. Departamento de Química, Instituto de Ciências Exatas, UFRRJ.

SDD-25 SIMCA analysis for a set of active and inactive compounds against Leishmania major Pteridine reductase Leite, F. H. A1,2*; Freitas, H. F1,2; Teles, A. L. B1,2; Froes, T. Q 2; Castilho, M. S.2 1Programa de Pós-graduação em Biotecnologia, Universidade Estadual de Feira de Santana; 2Laboratório de Bioinformática e Modelagem Molecular, Faculdade de Farmácia, UFBA.

SDD-26 Rational design of modified dipeptides as ACE inhibitors

Gedder, D. S.; *¹ Freitas M. P.;¹ Cunha, E. F. F.;¹ Nunes, C. A.² ¹Department of Chemistry, Federal University of Lavras, MG, Brazil; ²Department of Food Science, Federal University of Lavras, MG, Brazil

SDD-27 Identification of potential inhibitors of the UDP-N-acetylglucosamine pyrophosphorylase of the Moniliophthora perniciosa. Santos, G. C*; Santos Junior, M. C.; Leite, F. H. A. Laboratório de Modelagem Molecular - LMM, Universidade Estadual de Feira de Santana – UEFS, Bahia, Brasil.

SDD-28 Expression, Purification and Preliminary crystallographic studies of enzyme dihydroorotate dehydrogenase of Schistosoma mansoni Tomaleri, G. P.1*; Costacurta, J. S. D.1; Pádua, R. A. P.1; Pereira, H.M.2; Nonato, M. C1. 1Laboratório de Cristalografia de Proteínas, Departamento de Física e Quimica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP. 2Instituto de Física de São Carlos, USP.

SDD-29 Investigation of polymorphism of compound cpisoxthrough the determination of the structural properties. Silva, G. S.1*; Pereira, M. A.1; Frigo, L. M.2; Flores, A. F. C.2;Balliano, T. L 1. 1Laboratório de Cristalografia e Modelagem Molecular (LabCriMM), Instituto de Química e Biotecnologia , UFAL, AL, Brasil; 2Núcleo de Química de Heterociclos, Centro de Ciências Naturais e Exatas, Departamento de Química, UFSM, RS.

SDD-30 New selective inhibitors of Trypanosoma cruzi triosephosphate isomerase, approach to the mechanism of inhibition. Alvarez, G.1*; Marins, E.2; Tinoco L.2; Aguirre-Lopez, B.3; Gomez Puyou, A.3, Tuena de Gomez-Poyou,M.3, Perez Montfort, R.3; Bathyany, C.4; Cerecetto, H.1; González, M.1 1Grupo de Química Medicinal, Laboratorio de Química Orgánica, Facultad de Ciencias-Facultad de Química, Universidad de la República, Uruguay. 2NPPN, UFRJ, RJ, Brazil. 3Departamento de Bioquímica y Biología Estructural, Instituto de Fisiología Celular, Universidad Nacional Autónoma de México, DF, Mexico. 4Unidadde Bioquímica y Proteómica Analíticas, Instituto Pasteur de Montevideo, Uruguay.

SDD-31 Chemometrics studies for a series of azol derivatives active against Cryptococcus neoformans Freitas, H. F. *; Castilho, M. S. Laboratório de Bioinformática e Modelagem Molecular (LaBiMM), Faculdade de Farmácia (UFBA) – Salvador, BA.

SDD-32 Expression, purification and preliminary functional studies of human galectin-12 Rustiguel, J.K.1*; Dias-Baruffi, M.2; Nonato, M. C.1 1Protein Crystallography Laboratory, FCFRP-USP, SP, Brazil. 2Glycoimunology Laboratory, FCFRP-USP, SP, Brazil.

SDD-33 Molecular docking of benzoxazinones and HSV-1 protease as a strategy for drug design

Mello, J.F.R.1*; Brito, M.A.2; Souza, A.M.T.1; Sodero, A.C.R.1; Rodrigues, C.R.1. 1UFRJ, Faculty of Pharmacy, RJ, Brazil; 2UFF, Niterói-RJ, Brazil.

SDD-34 Molecular modeling toward selectivity of inhibitors of the enzyme dihydrofolate from Bacillus antrhacis. Giacoppo, J. de O. S.1*; Mancini, D. T.1; Ramalho, T. C.1; França, T. C. C.2; da Cunha E. F. F.1 1Laboratory of Computational Chemistry, UFLA, Lavras-MG. 2Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMDQB), IME, RJ.

SDD-35 Biochemical and biophysical characterization of dihydroorotate dehydrogenase from Schistosoma mansoni. Costacurta, J. S. D.1*; Costa Filho, A. J.2; Pereira, H. D.3; Nonato, M. C.1 1Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP; 2Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, USP; 3Instituto de Física de São Carlos, IFSC.

SDD-36 Studies on the relationships between the molecular structure of thiosemicarbazones and the inhibition of the cysteine protease cruzain Lozano, N. B. H.1; Maltarollo, V. G.2; Weber, K. C.3*; Honorio, K. M.2,4; Guido, R. V. C.5; Andricopulo, A.D.5; Da Silva, A. B. F. 1* 1Instituto de Química de São Carlos - USP; 2UFABC; 3Departamento de Química – UFPB; 4Escola de Artes, Ciências e Humanidades – USP; 5Instituto de Física de São Carlos - USP.

SDD-37 3D QSAR studies on a series of Non-Azoles antifungals that are active against Cryptococcus neoformans Ribeiro, L. M. B. C.*; Froes, T.Q., Freitas, H. F.; Castilho, M. S. LaBiMM – Laboratório de Bioinformática e Modelagem Molecular, Faculdade de Farmácia (UFBA), Brasil.

SDD-38 Computational Studies of the Molecular Mechanisms Responsible for Ca2+

Permeation and Mg2+ Block of NMDA Receptors Veras, L.1*; Kurnikov, I.1; Johnson, J. W. 2; Kurnikova, M.1 1Department of Chemistry, Carnegie Mellon University, PA, USA; 2Department of Neuroscience, University of Pittsburgh, PA, USA

SDD-39 Shikimate Kinase of Mycobacterium tuberculosis: kinetics and binding thermodynamics. Rosado, L.A. 1,2,3,* Vasconcelos I.B.1,3,; Palma, S.P.4 ;Santos, D.S.1,2,3; Basso L.A.1,2,3. 1Centro de Pesquisas em Biologia Molecular e Funcional (CPBMF), NCT-TB, PUCRS; 2Programa de Pós-Graduação em Medicina e Ciências da Saúde, PUCRS; 3Programa de Pós-Graduação Biologia Celular e Molecular, PUCRS. 4Laboratório de Biologia Estrutural e Zooquímica, Instituto de Biociências de Rio Claro, UNESP, SP, Brazil.

SDD-40 Generation of 3D Pharmacophore Models based on active ligands and structure of Dihydroorotate Dehydrogenase from Plasmodium falciparum Macedo, K. G1,*.; Braga, R. C.1,2; Bueno, R. V.1; Andrade, C. H.1 1Laboratório de Modelagem Molecular (LabMol), Faculdade de Farmácia, UFGO,

Brazil. 2Laboratório de RMN, Instituto de Química, UFGO, Brazil.

SDD-41 Fragment-based QSAR Approach on a Series of Inhibitors of Dihydroorotate dehydrogenase: Insights for Design of new Antimalarial Agents Magalhães, L.O.*; Gonçalves, E.K.; Neves, B.J; Andrade, C.H. Laboratório de Modelagem Molecular (LabMol), Faculdade de Farmácia, UFGO – GO, Brazil.

SDD-42 Application of Ligand and Structure-Based Strategies to a set of Enoyl-ACP Reductase Inhibitors of Plasmodium falciparum Neves, B. J.*; Braga, R. C.; Andrade, C. H. Laboratory of Molecular Modeling (LabMol), Faculty of Pharmacy, UFGO, Goiás, Brazil.

SDD-43 Design and synthesis of new heterocyclic derivatives with potential activity against Plasmodium falciparum Boechat, N.*; Ferreira, M. L. G.; Júnior, C. C. S.; Pinheiro, L. C. S. Fundação Oswaldo Cruz, Instituto de Tecnologia em Fármacos, Departamento de Síntese Orgânica, Manguinhos, RJ, Brazil.

SDD-44 Potential tuberculostatic agents: Comparative modeling of a new target and design of maltose analogues based on docking approach Segretti, N. D.1*; Hoelz, L. V. B.2; Alencastro, R. B.2; Ferreira, E. I.1 1USP, Butantã, São Paulo, SP, Brazil. 2UFRJ, Rio de Janeiro, RJ, Brazil.

SDD-45 Synthesis, biological evaluation and in silico toxicity of peptides mimetic compounds as potential inhibitor of Hepatitis C virus Abrahim-Vieira, B.A.1; Souza, A.M.T.1; Botelho, N.C.; Muri, E.M.F.2*; Pinheiro, S.3; Cabral, L.M.4; Rodrigues, C.R.1 1Laboratório de Modelagem Molecular & QSAR3D, Faculdade de Farmácia, UFRJ; 2Laboratório de Química Medicinal, Faculdade de Farmácia, UFF; 3Departamento de Química Orgânica, UFF; 4Laboratório de Tecnologia Industrial Farmacêutica, Faculdade de Farmácia, UFRJ.

SDD-46 Similarity-based virtual screening of novel potential Tau ligands for Alzheimer's disease treatment Pedersoli-Mantoani, S.;1* Silva, V. B.;2 Silva, C. H. T. P. 1 1Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP, SP, Brazil. 2Faculdade de Farmácia, UFGO, GO, Brasil.

SDD-47 Ligand- and Structure-based Metabolism Studies of a New Drug Candidate Benzaldehyde Semicarbazone (BS) Terra, W.J.R *1; Braga, R.C.1,2; Beraldo, H.3; Andrade, C.H.1 ¹Faculdade de Farmácia, UFGO – GO, Brazil. 2Instituto de Química, UFGO – GO, Brazil. 3Departamento de Química, UFMG – MG, Brazil.

SDD-48 Docking of Lopinavir and Ritonavir in the Non-Protonated and Mono-Protonated States of Native and Mutant HIV-Proteases Barros, T.R.S.; Lima, C.H.S.; Bonato, B.S.; Aguiar, L.C.S.; Kaiser, C.R.; de Alencastro,

R.B.; Albuquerque, M.G.* UFRJ, Programa de Pós-Graduação Química (PPGQu), Instituto de Química (IQ), Departamento de Química Orgânica (DQO), RJ, Brasil.

SDD-49 Descriptor and Fragment based 2D QSAR models for a structurally diverse dataset of Microssomal Prostaglandin E Synthase-1 inhibitors Froes, T.Q.*, Castilho, M.S. Laboratório de Bioinformática e Modelagem Molecular – Faculdade de Farmácia

SDD-50 Inverse Virtual Screening (IVS) of Selected Herbicides Silva, T. F.1; Marques, G. H.1; Comar Júnior, M.2; Siqueira, J. M.2; Taranto, A.G.*2 1Centro Federal de Educação Tecnológica – CEFET/MG. 2Universidade Federal de São João Del Rei, MG, Brazil

SDD-51 Fragment-based Approach on Diaryl Ethers as Enoyl-ACP Reductase Inhibitors from Mycobacterium tuberculosis Toledo, N. R.; Bueno, R. V.; Andrade, C. H. Laboratório de Modelagem Molecular (LabMol), Faculdade de Farmácia, UFGO, Brazil.

SDD-52 HQSAR, CoMFA, IN SILICO physico-chemical and toxicological analysys of a series of HIV-1 integrase inhibitors Magalhães, U.O.1*; Brito, M.A.2; Albuquerque, M.G.3; Cabral, L.M.4; Castro, H.C.5; Rodrigues, C.R.1. 1ModMolQSAR, Faculdade de Farmácia, UFRJ. RJ–Brazil; 2LabQMC, Dep. de Farmácia e Adm. Farmacêutica, UFF. RJ, Brazil; 3LabMMol, IQ, UFRJ. RJ–Brazil; 4LabTIF, Faculdade de Farmácia, UFRJ. RJ–Brazil; 5LaBioMol, Instituto de Biologia, UFF. RJ–Brazil.

SDD-53 Search for potential chitinase inhibitors of Aspergillus fumigatus by Virtual Screening. Pinto, V. S.*; Santos Junior, M. C.; Leite, F. H. A.; Pinheiro, A. A. F. Laboratório de Modelagem Molecular (LMM), UEFS, Feira de Santana, Bahia.

MEDICINAL CHEMISTRY OF NATURAL PRODUCTS

Code Title

MCNP-01 Inhibitory activity of cathepsins and cytotoxic effects of Hymenaea stigonocarpa (Fabaceae) extracts. Monteiro, A.F.1*; Severino, R.P.1; Vieira, P.C.2; Silveira-Lacerda, E.3; Severino, V.G. P.1 1Departamento de Química, UFGO. 2Departamento de Química, UFSCar. 3Instituto de Ciências Biológicas, UFGO.

MCNP-02 Effect of conjugated linoleic acid on asolecitin liposomes dynamics Nogueira, A. O. M.; Marques, V. G.; Sousa, R. S.; Clementin, R. M.; Lima, V. R. FURG, Escola de Química e Alimentos, Rio Grande – RS, Brasil.

MCNP-03 Evaluation of the toxicity of d-limonene in Wistar rats by inhalation

Alves, M.F.*2; Dias, G.E.1; Ramalho, J.A.1; Oliveira, K.M.2; Guedes, E.J.1; Mangueira, L.F.1; Gorgonio, I.F.2; Ramalho, L.S.2; Lira, A.B.2; Nóbrega, F.M.2; Sá, C.B.2; Moreira, M.M.2; Fernandes, M.G.2; Diniz, M.F.2 1Post Graduation Program Development and Technological Innovation in Medicament -UFPB/UFRPE/UFC/UFRN. 2Program Bioactive Natural Products and Synthetic-CCS – UFPB. 3Department of Pharmaceutical Sciences-UFPB.

MCNP-04 Design of Phenol Derivatives as Natural Herbicides *Carregal, A. P.1; Comar Jr, M.1; Siqueira, J. M.1; Rodrigues, R. P. 2; Carollo, C. A. 2; Baroni, A. C. M. 2; Taranto, A. G.1. 1Universidade Federal de São João Del Rei – MG.2UFMS, MS.

MCNP-05 Antimicrobial activity in vitro of extracts Combretum duarteanum and Combretum laxum on pathogenic bacteria. *Cabral, A. G. S.1; Nascimento, Y. M.1; Lucena, K. L.2; Filho, R. N. S.1; Nascimento, J. S.2; Tavares, J. F.1; Barbosa-Filho, J. M1. 1Centro de Ciências da Saúde, UFPB. 2Laboratório de Microbiologia, Departamento de Fisiologia e Patologia, UFPB.

MCNP-06 Effect of dehydrozingerone against lipidic peroxidation in brain regions of mice Casaril, A.M*1; Martinez, D.M.2; Victória, F.2; Lenardão, E.J.3; Barcellos, A.3; Savegnago, L.2 1Centro de Desenvolvimento Tecnológico, Unidade Biotecnologia, UFPel-RS, Brazil. 2Faculdade de Agronomia Eliseu Maciel, DCTA, UFPel-RS, Brazil. 3CCQFA, Laboratório de Síntese Orgânica Limpa, UFPel-RS, Brazil.

MCNP-07 Chemical evaluation of two species of Hippeastrum, Amaryllidaceae, collected in southern Brazil Schwedersky, M.B.1; Zaparoli, D.B.1; Emmerich, D.J.2; Zuanazzi, J.A.3; Hofmann Jr, A.E.1* 1Curso de Farmácia - Universidade Regional Integrada do Alto Uruguai e das Missões, URI-Erechim. 2Curso de Química – Universidade Regional Integrada do Alto Uruguai e das Missões, URI-Erechim. 3Faculdade de Farmácia –UFRGS.

MCNP-08 Synthesis of new (E)-chalcones and aryl analogues as alpha-glucosidase inhibitors Abissi, B.M.1; Alezandro, M. R.2; Genovese, M. I.2; Bolzani, V. S.1; Regasini, L. O.1* 1NuBBE, Núcleo de Bioensaios, Biossíntese e Ecofisiologia de Produtos Naturais, IQ, Universidade Estadual Paulista, SP, Brazil; 2Departamento de Alimentos e Nutrição Experimental, Faculdade de Ciências Farmacêuticas, USP – SP, Brazil.

MCNP-09 New series of CAPE analogues: a structure activity study searching antitumor activity Brito, M. T.*1; Emery, F. S.2; Castello-Branco, M. V. S.1; Almeida, R. N.1; Longato, G. B.3; Monteiro, P. A.3; Ruiz, A. L. T. G.3; Carvalho, J. E.3. 1Dpt. of Pharmaceutical Sciences, UFPB, PB. 2Dpt. of Pharmaceutical Sciences of Faculty of Pharmaceutical Sciences of Ribeirão Preto/USP, SP. 3Center for Chemical,

Biological and Agricultural Research, CPQBA / UNICAMP, SP.

MCNP-10 Antifungal activity of essential oils of Lamiaceae family on strains of Cladosporium carrionii *Menezes, C.P.1; Sousa, J.P.1; Viana, W.P. 1; Pinheiro, L.S.1; Guerra, F.Q.¹; Lima, E.O.1 1Laboratory of Mycology, Department of Pharmaceutical Sciences, UFPB, PB, Brazil.

MCNP-11 Cytotoxic Activity of Brazilian Red Propolis on Tumor and Non-tumor Cell Lines Frozza, C.O.S.1*; Salvador, M.2; Moura, S.3; Padilha, F.F.4; Savegnago, L.5; Seixas, F. K.5; Collares, T.5; Borsuk, S.5; Dellagostin, O.A5.; Macedo, M.L.H.4; Ganda, I.S.4; Droppa-Almeida, D.4; Henriques, J.A.P.1.; Roesch-Ely, M.1 1Laboratory of Genomics, Proteomics and DNA Repair; 2Laboratory of Oxidative Stress and Antioxidants; 3Laboratory of Essential Oils, UCS. Brazil, 4Laboratory of Biomaterials, Tiradentes University, Brazil.; 5Center of Technological Development- Biotechnology, UFPel, Brazil.

MCNP-12 Structure-Activity Relationships of Borneol and its derivatives against Ae. aegypti larvae Martins, U. N.a; Santos, R. L. C.b; Cavalcanti, S. C. H.a* aMedicinal Chemistry Laboratory, Department of Pharmacy; bLaboratory of entomology, UFSE, CCBS, SE, Brazil.

MCNP-13 In vitro antifungal effect of the extract of Uncaria tomentosa Linn. on lineages of the genus Candida Bezerra, C.N.1; Soares ,A.R.A.2 ; Pereira, J. V.3 ; Pereira, M. S. V.4; *Nóbrega, D.R.M.5; Souza Júnior,U.P.6; 1Faculdade de Ciências Médicas da Paraíba-PB, Brazil. 2Faculdade de Ciências Médicas da Paraíba-PB, Brazil. 3Dental Department of UEPB, PB, Brazil. 4UFPB, PB, Brazil. 5Dental Clinic, UEPB, PB, Brazil. 6UEPB, PB, Brazil.

MCNP-14 Anti-Candida, activity anti-enzyme and cytotoxicity of 2-fenil-4H-cromen-4-ona. Trecha, D. O.1*; Oliveira, S. G. D.1; Machado, F. W.1; Carvalho, R. V.2; Pereira, C. M. P.3; Lund, R. G.1; Piva, E.1. 1Laboratory of Microbiology, School of Dentistry, UFPel.2Department of Operative Dentistry, University of North Parana, PR, Brazil.3Laboratory of Bioative Heterocycles and Bioprospection (LAHBBio), Center for Chemical, Pharmaceutical and Food Sciences, UFPel.

MCNP-15 Effects of methanolic extract from marine alga Hypnea musciformis in isolated mesenteric artery of rats. Lira, D. P.1*; Queiroz, T. M.1; Medeiros, M. L.1; Braga, V. A.2; Santos, B. V. O.1; Barbosa-Filho, J. M1. 1Centro de Ciências da Saúde, UFPB. 2Centro de Biotecnologia, UFPB.

MCNP-16 Evaluation of the antidepressant-like effect of the essential oil of Eugenia uniflora leaves in mice

De S.B., Arthur.1*; Victoria, F.N.2; Martinez, D.M.2; Lenardão, E.J.3; Savegnago,L2. 1Centro de Desenvolvimento Tecnológico, Unidade Biotecnologia, UFPel-RS, Brazil. 2Faculdade de Agronomia Eliseu Maciel, DCTA, UFPel-RS, Brazil. 3CCQFA, Laboratório de Síntese Orgânica Limpa, UFPel-RS, Brazil.

MCNP-17 Antidepressant-like effect of dehydrozingerone in mice Martinez, D. M.¹*; Casaril, A. M.2; Barcellos, A.3; Victoria, F.1; Lenardão, E. J.3; Savegnago, L.2

1Faculdade de Agronomia Eliseu Maciel, DCTA, UFPel-RS, Brazil. 2Centro de Desenvolvimento Tecnológico, Unidade Biotecnologia, UFPel-RS, Brazil. 3CCQFA, Laboratório de Síntese Orgânica Limpa, UFPel-RS, Brazil.

MCNP-18 Evaluation of acute toxicity of ethanolic extract of Pilosocereus gounellei K. Schum in rats *Dias, G.E.;1 Ramalho, J.A.;1 Oliveira, K.M.;2 Guedes, E.J. R.;1 Mangueira, L.F.;1 Alves, M.F.;2Gorgonio, I.F.;2 Ramalho, L.S.;2 Lira, A.B.;2 Nóbrega, F.M.;2 Sá, C.B.;2 Moreira, M.M.;2 Fernandes, M.G.;2 Souza, M.F.;3 Diniz, M.F.3

1Post-Graduation Program Development and Technological Innovation in Medicament-UFPB/UFRPE/UFC/UFRN. 2Program Bioactive Natural Products and Synthetic-CCS – UFPB.3Department of Pharmaceutical Sciences-UFPB

MCNP-19 Antinociceptive activity of ethanolic and aqueous fractions of the stem of Costus cf. arabicus Silva, D.F.1*; Araújo, M.V.1; Cavalcante-Silva, L.H.1; Falcão, M.A.1; Teixeira, C.S.2; Viana, M.D.1; Alexandre-Moreira, M.S.1; Campesatto, E.A.1; Sant’Ana, A.E.3; Rocha, B.A.2

1Laboratório de Farmacologia e Imunidade - LaFI, Instituto de Ciências Biológicas e da Saúde, UFAL, AL, Brasil. 2Laboratório de Moléculas Biologicamente Ativas - BioMol-Lab, Departamento de Bioquímica e Biologia Molecular, UFCE, Brasil. 3Laboratório de Pesquisa em Química dos Produtos Naturais – LPQPN, Instituto de Química e Biotecnologia, UFAL, Alagoas, Brasil.

MCNP-20 Chemical profile and biological evaluation of volatile compounds of Solidago chilensis Meyen Valverde, S.S.a,b; Souza, S.Pa,b*; Eboli, R.C.b; Costa, F.N.c; Petronilho E.C.a; Calheiros, A.S.c; Lima,K.S.a; Frutuoso, V.Sb.; Lima, A.L.a. aChemical Engineering Department, IME/RJ, Brazil. bInstitute of Technology in Pharmaceuticals, FarManguinhos – FIOCRUZ, RJ, Brazil. cImmunopharmacology Laboratory, IOC – FIOCRUZ, RJ, Brazil.

MCNP-21 Hypoglycemic, Hypolipidemic and Antiperoxidative potentials of saponins from Solanum anguivi Lam. fruits on diabetic rats Elekofehinti, O.O.1,2,4*; Adanlawo, I.G.2; Kade, I.J.3; Rochas J.B.T.4 1Department of Biochemistry, Adekunle Ajasin University, Nigeria, 2Department of Biochemistry, University of Ado Ekiti, Nigeria, 3Department of Biochemistry, Federal University of Technology. Nigeria, 4Postgraduate Programme in Biochemical Toxicology, Department of Chemistry, CCNE, UFSM, RS, Brazil.

MCNP-22 Quinovic acid glycosides fraction of Uncaria tomentosa down regulate COX-2

and induces apoptosis in T24 human bladder cancer cell line Dietrich, F.¹*; Kaiser, S.2; Figueiró, F.¹; Rockenback, L.¹; Cunha, F.M.¹; Morrone, F.B.3; Ortega, G.G.2; Battastini, A.M.O.¹ ¹Departamento de Bioquímica, ICBS, UFRGS, Brasil. ²Departamento de Produção e Controle de Medicamentos, Faculdade de Farmácia, UFRGS, RS, Brasil. 3Farmacologia Aplicada, Faculdade de Farmácia, PUCRS, RS, Brasil.

MCNP-23 Selection of a new hit for anti-Trypanosoma cruzi activity among the benzopyrans isolated from Hypericum polyanthemum Corvello, F.1*; Nascimento, F.G.1; Birriel, E.2; Varela, J.²; González, M.²; Cerecetto, H.2; von Poser, G.L.1; Eifler-Lima, V.L.1. 1Grupo de Pesquisa em Síntese Orgânica Medicinal, Faculdade de Farmácia, UFRGS, Brasil. 2Grupo de Química Medicinal, Facultad de Ciencias-Facultad de Química, UdelaR, Montevideo, Uruguay.

MCNP-24 Hepatoprotective effect of the essential oil of Eugenia uniflora leaves against acetaminophen-induced hepatotoxicity in mice Victoria, F. N.1*; Martinez, D. M.1; Savegnago, L.2; Lenardão, E. J.3 1Faculdade de Agronomia Eliseu Maciel, DCTA, UFPel-RS, Brazil. 2Centro de Desenvolvimento Tecnológico, Unidade Biotecnologia, UFPel, RS, Brazil. 3CCQFA, Laboratório de Síntese Orgânica Limpa, UFPel-RS, Brazil.

MCNP-25 Extraction, purification and characterization of α-glucan produced by Moniliophthora perniciosa CCMB 0257 Valasques Junior, G. L.*; Assis, S. A. Programa de Pós Graduação em Biotecnologia PPG Biotec UEFS/Fiocruz. Laboratório de Enzimologia e Tecnologia das Fermentações LAEN

MCNP-26 Chemopreventive effect of copalic acid on 1,2-dimethylhydrazine induced preneoplastic lesions in rat colon Alves JM1, Senedese JM1, Leandro LF1, Pereira DE1, Ambrósio SR1, Bastos JK2and Tavares DC1. 1Universidade de Franca, SP, Brazil; 2FCFRP – USP, Ribeirão Preto, São Paulo.

MCNP-27 Preliminary Antimicrobial Evaluation of some Thiophene Derivatives Oliveira, J. G. B.1*; Lima, E. O.2; Diniz, I. O.1; Mendonça Junior, F. J. B.1*; 1Laboratório de Síntese e Vetorização de Moléculas, UEPB, PB, Brasil; ²Laboratório de Micologia, UFPB, Brasil.

MCNP-28 Inhibition of proteolytic enzymes by derivatives of natural polyprenylated benzophenone isolated from Rheedia brasiliensis Januário, J.P.1,2*; Dias, K.S.T.1,2; Assis, D.M.3; Juliano, M.A.3; Viegas Jr., C.1; Santos, M.H.1 1Laboratório de Fitoquímica e Química Medicinal, Universidade Federal de Alfenas, MG, Brazil. 2Programa de Pós-Graduação em Química, Universidade Federal de Alfenas, MG, Brazil. 3Departamento de Biofísica, UFSP, SP, Brazil.

MCNP-29 Antifungal activity and exoenzyme production of some fatty acids and their

esters. Souza, J. L. S.1*; Lund, R. G1.; Pereira C. M. P2. 1Laboratório de Microbiologia Oral, Faculdade de Odontologia, UFPel, RS, Brazil. 2Departamento de Química Orgânica, UFPel, RS, Brazil.

MCNP-30 In vitro evaluation of triterpenes acids on promastigotes forms of Leishmania chagasi and Leishmania braziliensis *Furini, J; Gonçalez, C; Albuquerque, S Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP, SP, Brasil

MCNP-31 New curcumin-coumarin hybrid: synthesis, antioxidant activity and set up of a LC method for its assay in lipid-core nanocapsules Coradini, K.1*; Corvello, F.1; Bubols, G.1; Rocha, A.2; Monserrat, J.M.2; Garcia, S.C.1; von Poser, G.L¹; Eifler-Lima, V.L.1; Beck, R.C.R1. 1Faculdade de Farmácia, UFRGS, Brasil. 2Instituto de Ciências Biológicas, Universidade Federal do Rio Grande. Brasil.

MCNP-32 Isolation, structural identification and pharmacological activity of Caulerpa sertularioides (Caulerpaceae) Bastos, K. X.1*; Sousa, J. C. F.1; Santos, B. V. O.1 1UFPB, Programa de Pós-graduação em Produtos Naturais e Sintéticos Bioativos, PB, Brasil.

MCNP-33 Involvement of α2 noradrenergic receptors in the gastroprotective effectof ethanol extract from leaves Duguetia furfuracea (A. St.-Hil.). Kerntopf, M.R.1,2,3; Fernandes, C.N.2,3*; Souza, H.H.2,3; Costa, J.G.1,2,3; Menezes, I. A.1,2,3; Siebra, A.L.2,3; Coutinho, H.D.1,2,3; Oliveira, L.R.2,3; Sampaio, R.S.2,3; Silva, R.A.4 1Department of Biological Chemistry; 2Graduate Program in Molecular Bioprospecting; 3Regional University of Cariri, CE, Brazil; 4Biological in Graduate – Regional University of Cariri, CE, Brazil.

MCNP-34 Comparative evaluation of antimicrobial activity of tannins isolated from Mimosa tenuiflora (WILD) and Piptadenia stipulacea (BENTH) on clinical isolates of multidrug-resistant Staphylococcus aureus of human origin hospital. Medeiros, K.L.¹*; Peixoto, M.S.2; Cavalcanti, V.M.2; Silva, V.A.2; Freitas, A.F.2; Pereira, M.S.2; Pereira, A.V.3 1UFPB; 2UFPB; 3Faculdade de Medicina de Botucatu, UNESP.

MCNP-35 In vitro Antioxidant Activity and HPLC Analysis of Parkia biglobosa Leaf Extract Komolafe, K.1,2*; Olaleye, M.T.1; Boligon, A.A2; Athayde, M.L.2; Rocha, J.B.T2. 1Department of Biochemistry, School of sciences, Federal University of Technology, Nigeria. 2Departmento de Química, Bioquímica Toxicologia, (CCNE), UFSM, RS, Brazil.

MCNP-36 Semisynthesis and antimicrobial activity of novel guttiferone-A derivatives Dias, K.S.1*; Januário, J.P.1; D’Dego, J.L.1; Dias, A.L.2; dos Santos, M.H.1; Camps, I.3, Coelho, L.F.2; Viegas Jr., C.1

1LFQM - Laboratório de Fitoquímica e Química Medicinal, IQ, UNIFAL-MG, MG, Brazil. 2Laboratório de Microbiologia e Imunologia, Instituto de Ciências Biomédicas, UNIFAL-MG, MG, Brazil. 3Laboratório de Modelagem Molecular, Instituto de Ciências Exatas, UNIFAL-MG, MG, Brazil.

MCNP-37 Analysis of Origanum vulgare essential oil for inhibition of Fusarium strains *Pinheiro, L.S.1; Viana, W.P.1; Menezes, C.P.1; Lima, E.O.1, Trajano, V.N.2; Souza, V.G.2; Souza, F.S.2. 1Laboratory of Mycology, Department of Pharmaceutical Sciences, UFPB - PB, Brazil. 2Unified Laboratory of Pharmaceutical Development and Assay, Department of Pharmaceutical Sciences, UFPB - PB, Brazil.

MCNP-38 Spasmolytic effect of caulerpin involves blockade of Ca2+ influx on guinea-pig ileum 1Cavalcante-Silva, L.H.*; 2Correia, A.C.; 2Souza, J.C.; 3Miranda, G.E.; 2,4Santos, B.V.; 2,4Barbosa-Filho, J.M.; 2,4Silva, B.A.; 5Cavalcante, F.A.; 1Alexandre-Moreira, M.S. 1Setor de Fisiologia e Farmacologia, UFAL, AL, Brasil. 2Pós-Graduação Produtos Naturais e Sintéticos Bioativos, UFPB, PB, Brasil. 3Departamento de Sistemática e Ecologia, UFPB, PB, Brasil. 4Departamento de Ciências Farmacêuticas, UFPB, PB, Brasil. 5Departamento de Fisiologia e Patologia, UFPB, PB, Brasil.

MCNP-39 In vitro evaluation of antibacterial, cytotoxic and enzymatic activities of the ethanolic extract of Byrsonima coccolobifolia Kunth. Faleiros-Santos, M.H.1*; Sadoyama, G.2; Vieira, P.C.3; Silveira-Lacerda, E.4; Severino, R. P.1 1Departamento de Química, UFGO. 2Departamento de Ciências Biológicas, UFGO. 3Departamento de Química, UFSCar. 4Instituto de Ciências Biológicas, UFGO.

MCNP-40 Antinociceptive activity of 7-methoxyflavone isolated from Zornia brasiliensis Falcão, M.A.1*;Cavalcante-Silva, L.H.1; Silva, A.D.2; Silva, D.F.1; Silva, A.E.1; Tenório, A.P.1; Souza, S.S.3; Tavares, J.F.3; Silva, M.S.3; Alexandre-Moreira, M.S1. 1Laboratório de Farmacologia e Imunidade, ICBS, UFAL, AL, Brazil. 2Programa de Pós-graduação Produtos Naturais e Sintéticos Bioativos, UFPB, PB, Brazil. 3Departamento de Ciências Farmacêuticas, UFPB, PB, Brazil.

SESSION 2 – TUESDAY, OCTOBER 30 SYNTHESIS AND PHARMACOLOGICAL ACTIVITY

Code Title

OSPS-75 Synthesis of new NSAIDs derivates designed as antiplatelet, analgesic and anti-inflammatory compounds *Dutra, L. A.1; Chelucci, R. C.1; Chiquetto, R.1; Pires, M. E. L.2; Marcondes, Sisi.2; Chung, M. C.1; Santos, J. L.1 Faculdade de Ciências Farmacêuticas de Araraquara, Unesp1; Faculdade de Ciências Médicas de Campinas, Unicamp2; Universidade Federal de São Carlos, UFSCar3.

OSPS-76 LASSBio-579, an antipsychotic prototype drug, is effective in animal models of cognitive impairments. *Antonio, C.B.1,2; Neves, G.1,2; Betti, A.H1,2; Herzfeldt, V.1,2; Barreiro, E.J.3; Fraga, C.A.M.3; Rates, S.M.K.1,2 1Laboratório de Psicofarmacologia Experimental, UFRGS; 2PPG-CF, UFRGS; 3Faculdade de Farmácia – LASSBio, UFRJ.

OSPS-77 Synthesis and anti-mosquito properties of methyl 2,6-diphenyl-1-p-tolyl-4-(p-tolylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate Venugopala, K. N.; Chalannavar, R. K*.; Odhav B. Department of Biotechnology and Food Technology, Durban University of Technology, South Africa

OSPS-78 Trypanosomicidal activity of isoxazolyl-4-phenylsemicarbazones and isoxazolyl-4-phenylthiosemicarbazones on trypomastigote stage Mendes, C. C. D. B.1; Almeida, G. C.1; Pereira, V. R. A.2; Faria, A. R.1* . 1Laboratório de Síntese Orgânica Aplicada a Fármacos – LASOF, UFPE, PE. 2Laboratório de Imunogenética, Fiocruz, UFPE - PE.

OSPS-79 Studies of Conformational analysis and synthesis of intermediates in order to obtain the NAPROXEN Paiva, D. R.*, Reginato, M. M., Oliveira-Silva D., Reis A. K. C.* Universidade Federal de São Paulo – UNIFESP

OSPS-80 4D-QSAR models for inhibitors of dopamine D2 receptors Silva, D. R.1*; da Cunha, E. F. F.1 1Laboratory of Computational Chemistry - Federal University of Lavras - Department of Chemistry, MG.

OSPS-81 Bacillamide C and analogues, synthesis and bioactivity Martínez, V.1*; Saldaña, J.2; Davyt, D.1 1-Cát. Química Farmacéutica, 2 Lab. Experimentación Animal, Ftad. de Química, UdelaR, Uruguay.

OSPS-82 Synthesis and evaluation of 2,3-diarylquinoxalines as estrogen receptor ligands Sangi, D. P.a*; Cominetti, M. R. b; Varanda, E. A. c; Corrêa, A. G.a aDepartamento de Química,bDepartamento de Enfermagem, UFSCar-SP. cFaculdade de Ciências Farmacêuticas, UNESP, Araraquara-SP, Brazil

OSPS-83 Synthesis and in vitro evaluation of N-acylhydrazone as antibacterial and antifungal agents Carvalho, B.D.1; Cachiba, T.H.1; Cusinato, M.2; Prado, C.G.2; Dias, A.L.2; Carvalho, D. T.1* 1Faculdade de Ciências Farmacêuticas, UNIFAL-MG; 2Instituto de Ciências Biomédicas, UNIFAL-MG, MG, Brasil.

OSPS-84 Synthesis, in vitro antifungal activity and in silico studies (QSAR) of bis-, tris- & tetra-thioureido substituted sulfur/amino/ether derivatives

Oliveira, S. R.1; Silva, L. L. 1; Nogueira, L. J. 1; Donnici, C.L.1*; Stoianoff, M. A. R.2; Montanari, C. A.3 1Depto. de Química/ICEx, 2Depto. de Microbiologia/ICB, UFMG, MG, Brazil; 3Instituto de Química de São Carlos, USP, SP, Brazil

OSPS-85 Study of 2-acetyl-1,3,4-oxadiazoles analogues against Trypanosoma cruzi: design, synthesis, biological activity, cytotoxicity and molecular properties evaluation Palace-Berl, F.*1; Jorge, S. D.1; Pasqualoto, K. F. M.2; Zorzi, R. R.1; Bortolozzo, L. S.1; Lindoso, J. A. L.3; Tavares, L. C.1 1Department of Biochemical and Pharmaceutical Technology, FCF/USP; 2Laboratory of Biochemistry and Biophysics, Butantã Institute, SP, Brazil; 3Laboratory of Seroepidemiology, Institute of Tropical Medicine & Institute of Infectology Emílio Ribas, SP, Brazil.

OSPS-86 Synthesis and Molecular Docking of Dialkylphosphorylhydrazones as Proposed Inhibitors of T. cruzi Ribose-5-phosphate-isomerase Faria, M. V. H.; Gonçalves, V. T.; Costa, J. B. N, Sant’Anna, C. M. R.* Departamento de Química, Universidade Federal Rural do Rio de Janeiro, RJ.

OSPS-87 Synthesis, molecular modeling and preliminary evaluation of antibacterial activity of 4’carboxy-chalcones bioisosteres Baptista, B. M.; Silva, A. S.; Trindade, P.; Faoro, D.; Paula, F. R.1* Curso de Farmácia, Universidade Federal do Pampa, Uruguaiana, RS, Brasil.

OSPS-88 Synthesis of dihydropyrimidin-2-thione derivatives and evaluation of their activities against Trypanosoma cruzi. Janarelli, F. E.1*; Corbelini, P. F.1; Nascimento, F.1; Russowsky, D.2; Varela, J.3; Birriel, E.3; González, M.3; Cerecetto, H.3; Eifler-Lima, V. L.1. 1LaSOM/Laboratório de Síntese Orgânica Medicinal, UFRGS, RS; 2Instituto de Química, UFRGS; 3Grupo de Química Medicinal, Facultad de Ciencias-Facultad de Química, UdelaR.

OSPS-89 Diastereoselective synthesis and cytotoxic profile of new cyclopenta[b]indole derivatives prepared from Morita-Baylis-Hillman adducts Santos, M.S.1; Rodrigues Jr1, M.T.; Costa, D.B.V.2; Carvalho, J.E.2; Coelho, F.1* 1DQO–Chemistry Institute, UNICAMP, SP, Brazil; 2CPQBA-UNICAMP, SP, Brazil

OSPS-90 Antibacterial profile of spirocyclohexadienones prepared from Morita-Baylis-Hillman adducts Martins, L. J.1; Ferreira, B. R. V.1; Lancellotti, M.2; Coelho, F.1*. 1UNICAMP - Chemistry Institute, SP, Brazil; 2UNICAMP - Institute of Biology, SP – Brazil

OSPS-91 Cytotoxicity of a thiosemicarbazone and its gold and platinum complexes against glioma cells. Studies on the mode of action Ferraz, K. S. O.1*; Costa, F. M.2; Mendes, B. M.2; Rodrigues, B. L.1; Santos, R. G.2; Beraldo, H1. 1Departamento de Química, UFMG, Brazil. 2Centro de Desenvolvimento da Tecnologia

Nuclear, CDTN, MG, Brazil.

OSPS-92 The antitumor activity of the LaSOM 63 against glioma cells is mediated by inhibition of the ecto-5'-nucleotidase / CD73 enzyme Figueiró, F.¹*; Mendes F. B.1; Janarelli, F.²; Jandrey, E. H. F.¹; Huber, P.²; Russowsky, D.3; Eifler-Lima, V.L.²; Battastini, A. M. O.¹ ¹Departamento de Bioquímica, ICBS, UFRGS, Brasil. ²LaSOM/Laboratório de Síntese Orgânica Medicina, UFRGS. 3Instituto de Química, UFRGS, Brasil.

OSPS-93 Involvement of GABAergic sytem in the antinociceptive effect induced by nerolidol Fonsêca, D.V.1,*; Carvalho, F.L.1; Salgado, P.R.R.1; Salvadori, M.G.S.S.1; Penha, A.R.S.1; Braga, R.M.1; Paulo, L.L.1; Figueiredo, D.A.F.1; De Sousa, D.P.2; Morais, L.C.S.L.1; Almeida, R.N.1 1UFPB, Laboratory of Pharmaceutical Technology, PB, Brazil. 2Department of Physiology, UFSE, SE, Brazil.

OSPS-94 Synthesis and biological activity evaluation of piperine derivatives. Duarte, B. O.; Xavier, M. C.; Rito, B. V. A.; Ponte, C.G.; Pereira, E. M.; Cotrim, B. A., Resende, G. O.* Grupo de Química Medicinal - Núcleo de Ciências Químicas (NCQ). IFR. RJ.

OSPS-95 Synthesis of galactosyl-triazol-benzenesulfonamides as potential inhibitors of trans-sialidade Trypanosoma cruzi Junqueira*, G. G.; De Andrade, P.; Carvalho, I. Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP, SP, Brasil

OSPS-96 Synthesis and albumin binding properties of Zn(II) complexes with fluoroquinolones antibiotics Gouvea, L.R.1*; Denadai, A.M.L.2; Teixeira, L.R.1 1Departamento de Química, UFMG, MG, Brazil. 2Centro Federal de Educação Tecnológica de Minas Gerais, MG, Brazil.

OSPS-97 Explaining by Quantum Mechanics the Affinity of Partial Agonists Willardiine and AMPA receptors Lima Neto, J. X.1*, Ourique, G. S.1, Oliveira, J. I. N.1, Fulco, U. L.1, Freire, V. N.2, Albuquerque, E.L.1 1Department of Biophysics & Pharmacology (DBF), UFRN. 2Department of Physics, UFCE.

OSPS-98 Synthesis and evaluation of 1,4- and 1,5-disubstituted triazoles as acetylcholinesterase inhibitors Monteiro, J. L.*; Vanzolini, K. L.; Cass, Q. B.; Paixão, M.W.; Corrêa, A. G. Departamento de Química, UFSCar, SP, Brasil.

OSPS-99 Synthesis of natural triazole products derivatives with potential antimalarial activity J. O. Santos, G. R. Pereira, G. C. Brandão, A. B. Oliveira

1Faculdade de Farmácia/UFMG - Belo Horizonte/MG

OSPS-100 Semi-synthetic derivatives of elatol and isoobtusol Lang, K.L.1*, Zimmermann, L.A1, Lhullier, C.1, Arana, M.V.M.2, Palermo, J.A.2, Falkenberg, M.1, Schenkel,E.P.1, Durán, F.J2 1Programa de Pós-graduação em Farmácia, UFS, Brazil. 2Departamento de Química Orgánica, Facultad de Ciencias Exactas y Naturales, UBA, Argentina.

OSPS-101 Adenosine deaminase activity and cytotoxicity in rat cortex slices exposed to selenium compounds. Cargnelutti, L. O.¹*; Bitencourt, P. E. R.¹; Bellé, L. P.²; De Bona, K. S.²; Moretto, M. B.²,³ ¹School of Pharmacy, UFSM, RS, Brazil. ²Postgraduate Program on Pharmacology. ³Postgraduate Program on Pharmaceutical Sciences, UFSM, RS, Brazil.

OSPS-102 Bis and tris-thiazoles synthesis and anthelmintic activitiy evaluation Guidali, F.; Parpal, F.; Imbriago, Y.; Landeira, L.; Manta, E.; Serra, G.; Scarone, L.* Facultad de Química, UDELAR, Montevideo, Uruguay.

OSPS-103 Synthesis and Pharmacological Activity of New Acetyl Salicilic Acid Hybrid Analogues Useful for Treatment and Prevention of Atherothrombosis *Rosseto, L. A.1; Melo, T. R. F.1; Chelucci, R. C.1; Lopes Pires, M. E.2; Marcondes, S.2; Cerecetto, H.3; González, M. 3; Chung, M. C.1; Santos, J. L.1 1Faculdade de Ciências Farmacêuticas, UNESP – Brazil. 2Faculdade de Ciências Médicas, UNICAMP – Brazil. 3Facultad de Química, Universidad de La República – Uruguay.

OSPS-104 Design, Synthesis and Antimicrobial Activity of 5-Nitro-2-Thiophylidene Derivatives Against Multidrug-Resistant Staphylococcus aureus. Bortolozzo, L. S*; Zorzi, R. R.; Jorge, S. D.; Palace-Berl, F.; Tavares, L.C. Department of Biochemical and Pharmaceutical Technology, Faculty of Pharmaceutical Sciences, USP, SP, Brazil.

OSPS-105 Synthesis and antileishmanial activity of 1H-pyrazolo[3,4-b]pyridine phosphoramidate analogs Pedrosa, L. F.1; Furtado, A. C. R.1; Souza, M. C.1; Machado, G. M. C.2; Becker, K. M.2; Cavalheiro, M. M. C.2; Bernardino, A. M. R.1* 1UFF, IQ, RJ. 2Laboratório de Bioquímica de Tripanossomatídeos, FIOCRUZ, RJ.

OSPS-106 Synthesis of new derivatives of Nitrofurantoin and evaluation of their antimicrobial activity Junior, L. S. S. 1*; Souza, M. I. F.1; Silva J. D.1; Santos A. V.1; Vieira. L. E. B.1; Martins, C. G. B.1; Dionízio. B. P.1; Maimoni. J. V.1; Araújo, J. M.2; Brondani D. J.1. 1Laboratório de Planejamento Avaliação e Síntese de Fármacos, LABSINFA; 2Departamento de Antibióticos – UFPE.

OSPS-107 Synthesis and Pharmacological Evaluation of Acetylcholinesterase Inhibitors Designed from Cardanol Lemes, L. F. N.1,2*; Silva, F. M. R.3; Peçanha, D. D. F.3; Castro, N. G.3; Romeiro, L. A. S.1,2

1Laboratório de Desenvolvimento de Estratégias Terapêuticas, Universidade Católica de Brasília-DF; 2Faculdade de Ciências da Saúde, UNB-DF; 3Laboratório de Farmacologia Molecular, UFRJ-RJ.

OSPS-108 Cytotoxicity of novel compounds Triazenes complexed with Pd(II). Sousa, L. U.*1; Horner, R.1; Kempfer, C. B.1; Tizotti, M. K.1; Zambiazi, P.J.2; Silveira, T.F.1; Horner, M.2 1UFSM, Departamento de Análises Clínicas e Toxicológicas, RS, Brasil. 2UFSM, Departamento de Química, RS, Brasil.

OSPS-109 Discovery of low nanomolar thiosemicarbazone cruzain inhibitors Cruz, L.F.¹; Moreira, D.R.M.2; Leite, A.C.L.2 ; Ferreira, R.S.¹* 1Departamento de Bioquímica e Imunologia, Instituto de Ciências Biológica, UFMG, MG, Brasil. 2Departamento de Ciências Farmacêuticas, CCS, UFPE, PE, Brazil.

OSPS-110 Thermodynamics framework of hydrophobic/electrostatic interactions can drive the protein folding Santos, L. A.*; Ramalho, T. C.; da Cunha, E.F.F. Laboratory of Computational Chemistry - Federal University of Lavras – MG

OSPS-111 Synthesis and cytotoxic evaluation of ciclopenta- and ciclohepta-[b]thiophene derivatives in bioassays on Artemia salina Leach Luna, I. S.1; De Oliveira, J. G. B.1; Cruz, R. M. D.1,2; De Moura, R. O.1; Mendonça Junior, F. J. B.1* 1Laboratório de Síntese e Vetorização de Moléculas, UEPB, Brazil. ²Centro de Biotecnologia, UFPB, Brazil.

OSPS-112 Design, Synthesis and Pharmacological Evaluation of New Anti-Inflammatory Hybrid Compounds Machado, M. G. M .1*; Rosseto, L. A.1; Chelucci, R. C.1; Santos, J. L.1; Chung, M. C.1 1Lapdesf – Laboratory of Drug Design, School of Pharmaceutical Sciences, UNESP, SP, Brazil.

OSPS-113 Evaluation of antileukemic and antibacterial activities of 1,2,3-benzotriazin-4(3H)-one and related triazenide complexes with Cu(II) Tizotti, M. K.1*; Hörner, R.1; Kempfer, C. B.1; Sousa, L. U.1; Garzon L.1; Paraginski, G. L.2; Hörner, M.2 1UFSM, Departamento de Análises Clínicas e Toxicológicas, RS, Brazil. 2UFSM, Departamento de Química, RS, Brazil.

OSPS-114 Cytotoxic evaluation of compound derived from imidazolidine-2,4-dione in MDAMB-435, HCT-8 and HL-60 cells *1Carvalho, M. S; 2Lima, M. C. A.; 2Galdino, S. L.; 2Pitta, I. R.; 3Pessoa, C. do Ó; 3Moraes; M. O. 1Laboratório de Farmacologia, UFRN; 2Laboratório de Planejamento e Síntese de Fármacos (LPSF); Grupo de Pesquisa em Inovação Terapêutica (GPIT)-Departamento de Antibióticos/UFPE; INCT;3Laboratório de Oncologia Experimental. UFCE.

OSPS-115 Synthesis of new derivatives of Nitrofurantoin and evaluation of antitumor activity. Souza, M. I. F*.1; Junior, L. S. S.1; Silva J. D.1; Santos A. V.1; Vieira. L. E. B.1; Martins, C. G. B.1; Dionízio. B. P.2; Brondani D. J.1; Silva, T. G.1. 1Laboratório de Planejamento Avaliação e Síntese de Fármacos–LABSINFA; 2Departamento de Antibióticos - UFPE.

OSPS-116 Design and synthesis of capsaicin analogues with potential antitumor activity Damião, M. C. F. C. B.1; Ferreira, A. K2; Parise-Filho, R.1 1Department of Pharmacy, USP, SP, Brazil. 2Laboratory of Biochemical and Biophysics, Butantan Institute, SP, Brazil

OSPS-117 Biological Activity Screening of Eugenol Derivatives Farias, M.D.1; Dutra, F.S.P.2; Schneider, N.F.Z.3; Guimarães, T.3; Reginatto, F.H.3; Simões, C.M.O.3; Ritter, M.1; Pereira, C.M.P.1; Barschak, A.G.2; Lencina, C.L.1* 1Laboratório de Heterociclos Bioativos e Bioprospecção - LAHBBio, CCQFA, UFPel, RS, Brazil. 2Laboratório de Biomarcadores, CCQFA, UFPel, RS, Brazil. 3CCS – UFSC.

OSPS-118 Environmentally friendly salicylic acid promoted Biginelli synthesis under ultrasonic irradiation Ritter, M.1; Possignollo, J.1; Tuchtenhagen, C. P.1; Farias, M. D.1; Muchale, B. V.1; Lencina, C. L.1; Pereira, C. M. P.1* 1Laboratório de Heterociclos Bioativos e Bioprospecção, LAHBBio, CCQFA, UFPel, RS, Brazil.

OSPS-119 3-(Difluoromethyl) and tetrazole analogues of cinnamic acid with antibacterial activity. A bioisosteric approach Martinez, M. D.1*; Mora, V.2; Bertoncello, L.2; Zini, E.2; Guimarães, T.3; Reginatto, F. H. 3; Burton, G.1; Duran, F.J.1 1Departamento de Química Orgánica and UMYMFOR, Argentina; 2Laboratorios Richmond S.A.C.I.F., Argentina; 3Departamento de Ciências Farmacêuticas, UFSC, Brazil.

OSPS-120 Cytotoxic effect of LaSOM 65 is neither mediated by mitosis dysfunction nor by ecto-5’-nucleotidase inhibition Mendes, F. B.1; Stuepp, C. S.1; Figueiró, F.1; Braganhol, E.1; Bernardi, A.1; Canto, R. F. S.2; Russowsky, D.3; Eifler-Lima V. L.2; Battastini A. M. O.1* 1Departamento de Bioquímica, ICBS, UFRGS; 2Laboratório de Síntese Orgânica Medicinal/LaSOM, UFRGS; 3Instituto de Química, UFRGS, RS, Brasil.

OSPS-121 Molecular modeling and evaluation of the antinociceptive activity of 4-(3H)-pyrimidinones derivatives Monteiro, M. B.1; Anjos, J. V.2; Serafim, V. L.1; Silva, J. C. S.1; Scotti, L.3; Mendonça Junior, F. J. B.1, 1Laboratório de Síntese e Vetorização de Moléculas, UEPB, PB, Brazil. 2Departamento de Química Fundamental, UFPE, PE, Brazil. 3Centro de Biotecnologia, UFPB, PB, Brazil.

OSPS-122 Antitumor activity of cycloalkyl[b]thiophenes derivatives against laryngeal

carcinoma cell line Santos, J. C. S.1; Dantas, N.1; Moura, R. O.1; Militão, G. C,2; Mendonça Junior, F. J. B1,* 1Laboratório de Síntese e Vetorização de Moléculas, UEPB, PB, Brasil; 2Departamento de antibióticos, UFPE, PE, Brasil.

OSPS-123 Synthesis and Evaluation of Antitumor Activity of Unpublished Phthalimides-Thiazolyl-Hydrazones *Barbosa, M. O.1; Gomes, P. A. T. M.1; Oliveira, A. D. T.1; Leite, A. C. L.1; Siqueira, L. R. P1; Moreira, D. R. M.1; Silva, E. B.1; Oliveira Filho, G. B.1; Pessoa, C. Ó.2; Ferreira, P. M. P.2; Costa, P. M.2. 1Laboratório de Planejamento em Química Medicinal (LpQM), UFPE; 2Laboratório Nacional de Oncologia Experimental, UFC-CE.

OSPS-124 Direct Functionalization of Indolizines aiming synthesis of bioactive compounds Amaral, M. F. Z. J.; Souza, C. R; Clososki, G. C;* Faculdade de Ciências Farmacêuticas de Ribeirão Preto-USP, SP-Brazil.

OSPS-125 Antinociceptive activity of 2-amine-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile (6CN) thiophene derivative Monte, L.O.1*; Penha, A.R.S.1; Pereira, C.K.S.1; Salgado, P.R.R.1; Salvadori, M.G.S.S.1; Oliveira, A.M.F.O.3; Moura, R.O.2; Mendonça-Junior, F.J.B.2; Almeida, R.N.1; Assis, T.S.4 1PPG Produtos Naturais e Sintéticos Bioativos, UFPB; 2Laboratório de Síntese e Vetorização de Moléculas, UFPB; 3Universidade Federal de Campina Grande, 4Departamento de Fisiologia e Patologia, UFPB.

OSPS-126 Synthesis and Biological Evaluation of Novel Antihypertensive Compounds Robello, L. G.1; Huber, P. C.1, Baraldi, P. T.1*;; Ronchi F. A.2; Fernandes A. B.2; Reis, R. I.2; Casarini, D.E.1,2* 1Vita Nova Institute, Laboratory of Organic Synthesis, Hortolândia, SP, Brazil. 2Nephrology Division, Department of Medicine, UFSP, SP, Brazil

OSPS-127 Synthesis and Evaluation of Anti-Trypanosoma cruzi Activity of Unpublished thiazolyl-Hydrazones *Gomes, P. A. T. M.1; Leite, A. C. L.1; Siqueira, L. R. P.1; Moreira, D. R. M.1; Oliveira, A. D. T.1; Oliveira Filho, G. B.1; Barbosa, M. O.1; Oliveira, A. R.; Santos, T.A.R.2; Silva, A.C.2; Rocha, L.F.2; Pereira, V.R.A.2 1Laboratório de Planejamento em Química Medicinal/LpQM, UFPE; 2Laboratório de Imunogenética, CPqAM, FIOCRUZ, PE.

OSPS-128 A new hidrazones’ family as inhibitors of Candida albicans exoenzymes production Carvalho, P. H. A.1*; Duval, A. R.2; Cunico, W. J.2; Lund, R. G.3. 1NuQuiA/Núcleo de Química Aplicada, Centro de Ciências Químicas, Farmacêuticas e de Alimentos/CCQFA, UFPel, RS, Brazil; 2Laboratório de Microbiologia Oral, Faculdade de Odontologia, UFPel, RS, Brazil.

OSPS-129 Evaluation of the anxiolytic and sedative activity of 2-amino-4,5,6,7-

tetrahydro-benzo [b] thiophene-3-carbonitrile Penha, A.R.S.1; Pereira, C.K.S.1; Salgado, P.R.R1.; Salvadori, M.G.S.S.1; Moura, R.O.2 Mendonça-Junior, F.J.B2; Almeida, R.N;1 Assis, T.S.1,3 1Programa de Produtos Naturais e Sintéticos Bioativos, UFPB; 2Laboratório de Síntese e Vetorização de Moléculas, UEPB, 3Departamento de Fisiologia e Patologia, UFPB.

OSPS-130 Antinociceptive activity of the ethanolic extract of Herisantia tiubae (K.Schum) Brizicky *Pereira, C. K. S.1; Oliveira, A. M. F.2, Penha, A. R. S.1; Salgado, P. R. R.1, Matias, W. N.1; Souza, M. F. V.1; Assis, T. S.3; Almeida, R. N.1. 1PPG Produtos Naturais e Sintéticos Bioativos, UFPB. 2Unidade Acadêmica de Ciências da Vida, Universidade Federal de Campina Grande. 3Departamento de Fisiologia e Patologia, UFPB.

OSPS-131 Synthesis of 2-arylidene-1-α-tetralone and evaluation of the inhibitory activities of PtpA and PtpB from Mycobacterium tuberculosis and YopH of Yersinia sp Queiroz, G. S.a,c*; Martins, P. G. Ab; Chiaradia, L. D.a,b; Yunes, R. A.a; Terenzi, H.b; Brighente, I. M. C.c; Nunes, R. J.a aLaboratório Estrutura e Atividade, QMC-CFM; bCentro de Biologia Molecular Estrutural (CEBIME); cLaboratório de Química de Produtos Naturais, QMC-CFM; UFSC, SC, Brasil.

OSPS-132 Enantioselective synthesis of α- methyl-β-hidroxyesters catalysed by Saccharomyces cerevisiae Silva, R. M.; Otani, G. M.; Clososki, G. C.* FCFRP- USP, Ribeirão Preto-SP-Brazil

OSPS-133 Antimalarial Activity and Mechanisms of Action of Two Novel 4-Aminoquinolines against Chloroquine-Resistant Parasites Santos, R.M.*3; Aguiar, A.C.C.1,2; Figueiredo, F.J.B.1; Krettli, A.U.1,2; Meneghetti, M.R.3. 1Centro de Pesquisas René Rachou, Fundação Oswaldo Cruz, MG, Brazil. 2PPG Medicina Molecular, UFMG, MG, Brazil. 3Instituto de Química e Biotecnologia, UFAL, Brazil.

OSPS-134 Synthesis and Antifungal Activity of 2-amino-thiophene derivatives Cruz, R. M. D.¹,²; Lima, E. O.2, De Moura, R. O.1, De Araújo, R. S. A.2, Mendonça Junior, F. J. B.¹*; ¹Laboratório de Síntese e Vetorização de Moléculas, UEPB, Brazil; ²CBIOTEC, UFPB, Brazil.

OSPS-135 Synthetic and mechanistic study of halogenated aryl compounds with potential biological action Silveira, I.O.M.F.; Meza, A.; Khodyuk, R.G.D.; Lima, D.P.; Gomes*, R.S.; Beatriz, A. SINTMOL-Synthesis and Transformation of Organic Molecules Laboratory, UFMS, MS, Brazil.

OSPS-136 Leishmanicidal activity and structure of the novel [Pd(dmba)Cl(4cnpy)]

organometallic compound Souza1*, R. A. de; Martinez2, I.; Castellano3, E. E.; Graminha2, M.; Mauro1, A. E. 1UNESP, IQ, Araraquara, SP, Brazil. 2UNESP, Faculdade de Ciências Farmacêuticas, Araraquara, SP, Brazil. 3Instituto de Física de São Carlos, USP, SP, Brazil

OSPS-137 Antibacterial activity evaluation of nitrocoumarin compounds Araújo, R. S. A.1; da Cruz, R. M. D.1; Falcão-Silva, V. S.1; Siqueira-Junior, J. P.1*; Mendonça Junior, F. J. B.2; Barbosa Filho, J. M.1* 1PPG Produtos Naturais e Sintéticos Bioativos, UFPB, PB, Brasil; 2Laboratório de Síntese e Vetorização de Moléculas, UEPBPB.

OSPS-138 Antimycobacterial activity of fatty isoniazid derivatives from renewable fatty acids Rodrigues, M. O.;1* Soares, K. L.;1 Cantos, J. B.;2 Silva, P. A.;2 Piovesan, L. A.;1 D’Oca, M. G. M.1 1Laboratório Kolbe de Síntese Orgânica – FURG, RS. 2Laboratório de Micobacteriologia – FURG, RS.

OSPS-139 Design, synthesis and Gpx-like activity of imidazolic thio- and seleno-Urea derivatives of dihydropyrimidines: potential pharmacologically active hybrids. Dambrowski, D.; Canto, R. F. S.*; Nascimento, V.; Braga, A. L. Departamento de Química, UFSC, SC, Brasil.

OSPS-140 Synthesis of Tetronic Acid Derivatives and Six-membered Analogues. Evaluation of the Inhibition of Protein Tyrosine Phosphatases Carneiro, V. M. T.; Fonseca, E. M. B.; Scorsato, V.; Dias, M. P.; Aparicio, R.; Pilli, R. A.* Institute of Chemistry, UNICAMP, SP, Brazil

OSPS-141 Goniothalamin analogs inhibit growth and adhesion of human pancreatic cancer cells Pelizzaro-Rocha, K. J.1; Ferreira, C. V.1; Barcelos, R. C.2; Pilli, R. A.2* 1Instituto de Biologia, UNICAMP, SP, Brazil. 2Instituto de Química, UNICAMP, SP, Brazil.

OSPS-142 Design and Synthesis of Chimeric Molecules Based on Caffeic Acid,Goniothalamin and Piplartine with Enhanced Antiproliferative Activity Barcelos, R. C.;1 Pastre, J. C.;1 Vendramini-Costa, D. B.,2 De Carvalho, J. E.2, Pilli, R. A.1,* 1Instituto de Química, UNICAMP, SP, Brazil. 2Centro Pluridisciplinar de Pesquisas Químicas, Biológicas e Agrícolas - CPQBA, UNICAMP, SP, Brazil

OSPS-143 Xanthenones as new cholinesterase inhibitors: synthesis, in vitro studies and molecular modeling de Aquino, R.A.N1.; da Silva, D.L., Modolo, L.V.2; de Fátima, A.1 1Grupo de Estudos em Química Orgânica e Biológica (GEQOB), ICEx, UFMG, MG. 2Grupo de Estudos em Bioquímica de Plantas (GEBioPlan), ICB, UFMG, MG.

OSPS-144 Design and Evaluation of p-Aminophenol and Salicylates Derivatives as Free-Radical Scavenger

Borges, R. S.1,2,3*; Pereira, G. A. N.1,3; Vale, J. K. L.1; França, L. C. S.1; Monteiro, M. C.1; Alves, C. N.3; da Silva, A. B. F.2 1Núcleo de Estudos e Seleção de Biomoléculas da Amazônia, ICS, 2Laboratório de Planejamento e Desenvolvimento de Fármacos, UFPA, PA, Brasil. 3Instituto de Química de São Carlos, USP, SP, Brasil.

OSPS-145 Preliminary studies on the interaction of a ruthenium-ibuprofen antitumor metallodrug with human serum apotransferrin Sanches, R. N. F.*; de Oliveira Silva, D. Instituto de Química, USP, SP, Brasil.

OSPS-146 Modulation of Drug Resistance in Staphylococcus aureus by Umbelliferone derivatives Da Cruz, R. M. D.1*; Falcão-Silva, V. S.1; Araújo, R. S. A.2; Mendonça Junior, F. J. B.2; Barbosa Filho, J. M.3; Siqueira-Júnior, J. P.1 1Laboratório de Genética de Microrganismos, UFPB, Brazil; 2Laboratório de Síntese e Vetorização de Moléculas, UEPB, Brazil; 3PPG Produtos Naturais e Sintéticos Bioativos, UFPB.

OSPS-147 Synthesis of selenazolines and its biological evaluation as cruzipain inhibitors. Pizzo, C.a; Salinas, G.b; Mahler, S. G.a* aCátedra de Química Farmacéutica, DQO, Facultad de Química, Universidad de la República (UdelaR), Montevideo, Uruguay. bCátedra de Inmunología, Facultad de Química, UdelaR, Montevideo, Uruguay.

OSPS-148 Antinociceptive activity of Myrtenol: a terpenoid alcohol Simões, S.M.Q.1,2; Salvadori, M.G.S.S.2,3 *; Penha, A.R.S.2,3; Salgado, P.R.R.2,4; Fonseca, D.V.2,3; Sousa, D.P. 5; Almeida, R.N. 2,3,4,6 1Curso de Farmácia, UFPB, 2Laboratório de Psicofarmacologia, UFPB,3 PPG Produtos Naturais e Sintéticos Bioativos, 4PPG Desenvolvimento e Inovação Tecnológica em Medicamentos, 5Departamento de Fisiologia, UFS, 6Departamento de Fisiologia e Patologia,CCS/UFPB;

OSPS-149 LASSBio-881: a multi-target ligand with CB1 inverse agonist activity *Santana, P.H.D.S1; Mesquita, C.M.1; Santos, M.H.L1; Pinheiro, F.M.L.1; Miranda, C.O.1; Barreiro, E.J.2; Fraga, C.A.M.2; Neves, G.1; Castro, N.G.1; Guimarães, M.Z.P.1 1Laboratório de Farmacologia Molecular, ICB, UFRJ; 2LASSBio, Faculdade de Farmácia, UFRJ.

OSPS-150 Investigation of the possible mechanism of action of antinociceptive activity of Farnesol Santos, A. K. F.1*, Simões, S. M.1, Pereira, W.B.1, Benedito, R.B.1, Junior, W.M.D.1, Torres, P.A.1, Morais, L.C.S.L.1, Sousa, D.P.D.2, Diniz, M.F.F.1, Almeida, R.N.1 * 1Laboratory of Pharmaceutical Technology, UFPB, Brazil. 2Department of Physiology, UFSE, Brazil.

OSPS-151 Synthesis of 1,4-biaryl, 1,4-diol but-2-ynes as a potential trypanocidal compounds

Carvalho, M. R.1*; Chierrito, T.P.C.1; Bernardes, L.S.C.2; Carvalho, I.1 1Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP-SP, Brasil; 2Departamento de Ciências Farmacêuticas, CCS, UFSC, SC, Brasil.

OSPS-152 Synthesis and trypanocidal activity of new 1,3,4-triazole derivatives prepared from natural piperine. Franklim, T. N.1; Lima, M. E. F.1; Freire-de-Lima, L.2* 1Department of Chemistry - ICE, UFRRJ. RJ. 2Biophysics Institute Carlos Chagas Filho - UFRJ.

OSPS-153 Design and synthesis of capsaicin-like sulfonamide analogues as potential antitumor agents Tavares, M.T.1; Ferreira, A.K2; Parise-Filho, R1*. 1Laboratory of Design & Synthesis of Bioactive Substances, USP, SP, Brazil. 2Laboratory of Biochemical & Biophysics, Butantan Institute, SP, Brazil.

OSPS-154 Synthesis and Antioxidant Effects of Thiazolidine-2-Thiohydantoin *Lima T.L.1; Miolo, L.M.F.1; Gerszon, M.F.B.2; Casaril, A.2; Castro, M.2; Savegnago, L.2; Schneider, P.H.1. 1Instituto de Química, UFRGS, RS, Brazil, 2Centro de Ciências Químicas, Farmacêuticas e de Alimentos, PPGQ.

OSPS-155 Synthesis of partial agonists of the subtype α9α10 nicotinic acetylcholine receptor. 1Tobias, S.; 1Pérez, E. G.; 2Boffi, J. C. 2Elgoyhen, A. B. 1Facultad de Química, PUC, Santiago, Chile. 2INGEBI, Consejo nacional de investigaciones científicas y técnicas, Bueno Aires, Argentina.

OSPS-156 Acute toxicological study of the anticancer candidate LaSOM 65 after intravenous and oral administrations to Wistar rats Torres, B.G.S.1*; Uchôa, F.D.T.2; Canto, R.F.S 1; Dallegrave, E.3; Eifler-Lima, V.L.4; Dalla Costa, T.1,2 1PPG Ciências Farmacêuticas, UFRGS; 2Centro Bioanalítico de Medicamentos, UFRGS; 3CIT/RS, FEPPS; 4Laboratório de Síntese Orgânica e Medicinal/LaSOM, UFRGS.

OSPS-157 Synthesis and evaluation of azepane derivatives with potential anti-viral activity Aragão-Leoneti, V.,1,* Zamoner, L. O. B.,1 Rodrigues, E. S.,2 Kashima, S.,2 Carvalho, I.1 1Faculdade de Ciências Farmacêuticas de Ribeirão Preto/USP, SP, Brazil. 2Hemocentro de Ribeirão Preto, SP, Brazil.

OSPS-158 Synthesis and evaluation of the inhibitory activity of neolignans and derivatives against acetylcholinesterase Souza, V. A.*; Moraes, M. C.; Vanzolini, K. L.; Cass, Q. B.; Corrêa, A. G. Chemistry Department, UFSCar, SP, Brazil.

OSPS-159 Synthesis of Novel Heterocycles with Potential Activity Against Tuberculosis and Cancer.

Chazin, E.L.1; Facchinetti, V.1,2; Vellasco Júnior, W. T.1,2; Guimarães, F.A.1; Gomes, C.R.2; Souza, M.V.2; Lourenço, M.C.S.3; Vasconcelos, T.R.A.1* 1UFF, IQ/GQO, RJ, Brazil. 2Fiocruz/Farmanguinhos, RJ, Brazil. 3Fiocruz/IPEC, RJ, Brazil.

OSPS-160 Anti-mosquito properties of novel synthetic 3,6-dihydropyrimidine analogues Venugopala, K. N*; Chalannavar, R. K.; Odhav B. Department of Biotechnology and Food Technology, Durban University of Technology, South Africa

OSPS-161 Synthesis of pyranoquinolines derivatives with pharmacological potential for use as anticancer drug. Silva, B. H. S.*; Martins, L. M.; Silva-Filho L. C. Laboratory of Organic Synthesis and Catalysis, POSMAT, UNESP-Bauru, SP.

OSPS-162 Synthesis and biological evaluation of hybrid compounds dithiolethione-chalcone as potential chemopreventive agents Couto, M.; de Ovalle, S.; Cabrera, M.; Cerecetto, H.; González, M. Grupo de Química Medicinal, Laboratorio de Química Orgánica, Facultad de Ciencias-Facultad de Química, UdelaR. Montevideo, Uruguay

OSPS-163 Synthesis of mutual prodrug with therapeutic potential anti-psoriasis Victorelli, F.D.1; Picolini, V.M.1; Corrêa, M.A.2; Chorilli, M.3; Silva, M.1* 1Lapdesf – Lab. de Pesquisa e Desenvolvimento de Fármacos - UNESP - Araraquara-SP. 2LaCos – Laboratório de Cosmetologia - UNESP - Araraquara-SP. 3Lab. Tecnologia Farmacêutica - UNESP - Araraquara-SP – Brasil.

STRATEGIES IN DRUG DESIGN

Code Title SDD-54 Structure-Activity Relationship and Molecular Docking Studies of New

Amodiaquine Analogues into Heme: an Approach to Malaria Treatment Sousa, A.C.¹*; Magalhães, U.O.1; Honório, T.S.¹; Amaral, L.H.³; Castro, H.C.4; Cabral, L.M.³; Albuquerque, M.G.²; Rodrigues, C.R.¹ 1ModMolQSAR, Faculdade de Farmácia, UFRJ; 2LabMMol, Instituto de Química, UFRJ; 3LabTif, Faculdade de Farmácia, UFRJ; 4LaBiEMol, Instituto de Biologia, UFF.

SDD-55 Docking of Dihydropyrimidine-2-(thi)ones in Human Ecto-5’-Nucleotidase as Potential Anti-Cancer Drugs for Brain Tumors Young, A.F.1; Hoelz, L.V.B.1; Janarelli, F.E.2; Huber, P.F.C.2; Figueiró, F.3; Battastini, A.M.O.3; Russowsky, D.4; Eifler-Lima, V.L.2; de Alencastro, R.B.1; Albuquerque, M.G.*1 1Instituto de Química – UFRJ; 2LaSOM-Laboratório de Síntese Orgânica Medicinal– UFRGS; 3Departamento de Bioquímica – UFRGS; 4Instituto de Química – UFRGS.

SDD-56 Development and validation of 3D pharmacophore models for virtual screening of InhA inhibitors Bueno, R. V.1*; Braga, R. C.1,2*; Andrade, C. H.1 1Laboratório de Modelagem Molecular (LabMol), Faculdade de Farmácia, UFGO,

Brazil. 2Laboratório RMN, Instituto de Química, UFGO, Brazil.

SDD-57 Docking Study of Topoisomerase Inhibition by Ureas and Thioureas: DNA and ATP Binding Sites Cistia, C. N. D.; Santos, C. E. R.; Esteves-Souza, A.; Echevarria, A.; Sant’Anna, C. Departamento de Química, Instituto de Ciências Exatas, UFRRJ.

SDD-58 Hologram QSAR studies of 4-[(diethylamino)methyl]-phenol derivatives as acetylcholinesterase/butyrylcholinesterase inhibitors Souza, S. D.1; Santana, T. E. A.1; Souza, A. M. T.1; Sousa, A. C. C.1; Cabral, L. M.2; Albuquerque, M. G.³; Castro, H. C.3; Rodrigues, C. R.1* 1Laboratório de Modelagem Molecular e QSAR3D, UFRJ; 2Laboratório de Tecnologia Industrial Farmacêutica (LabTIF), UFRJ; 3Laboratório de Bioquímica, Ensino e Modelagem Molecular (LABiEMol), UFF.

SDD-59 Phase I Metabolism Studies of Flavonoids based on Ligand and Structure Computational Strategies Cintra, B.A.S.*1; Braga, R.C.1,2; Andrade, C.H.1 1Laboratório de Modelagem Molecular (LabMol), Faculdade de Farmácia, UFGO–GO, Brazil. 2Instituto de Química, UFGO – GO, Brazil.

SDD-60 Docking studies between natural peroxides and homology model of Ca2+-ATPase Plasmodium falciparum (PfATP6) Santos, E.1,2*; Almeida, L. C.1; Santana, C. S.1,2; Leite, F. H. A.1,2; Santos Júnior, M. C.1,2; Taranto, A. G.3 1Programa de Pós-Graduação em Recursos Genéticos Vegetais, 2Laboratório de Modelagem Molecular (LMM); 1,2Universidade Estadual de Feira de Santana, Brazil, ³Universidade Federal de São João del Rei.

SDD-61 Pharmacophore-based studies on a series of MCH1R Antagonists Lima 1 , E. F*.; Honório1,2, K. M. 1Escola de Artes, Ciências e Humanidades, USP, SP, Brazil. 2Centro de Ciências Naturais e Humanas, UFABC, Santo André, Brazil.

SDD-62 Docking studies of potential inhibitors of dihydrofolate reductase from Coxiella burnetii. Souza, F. R.*1; Guimarães, A. P.1; Freitas, M. P.2; França, T. C. C.1 1Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense, IME, RJ, Brazil. 2Chemistry Department, Federal University of Lavras, Brazil.

SDD-63 Discovery, structure-activity relationships and molecular modeling of a series of thiosemicarbazone rhodesain inhibitors Villela, F.S.1; Fonseca, N.C.²; Souza, T.B.²; Alves, R.J.²; Caffrey, C.3; Oliveira, R.B.²; Ferreira, R.S.¹* 1Dep. de Bioquímica e Imunologia, ICB-UFMG; 2Lab de Química Farmacêutica, FaFar-UFMG, MG, Brazil; 3Pathology Department, UCSF, CA, USA

SDD-64 Quantum Biochemistry Description of the Human Dopamine D3 Receptor in

Complex with the Selective Antagonist Eticlopride Zanatta, G.1*; Barroso-Neto, I. L.2; Bambini-Junior, V.1; Nunes, G.1; Bezerra, E. M.3; da Costa, R. F.4; Caetano, E. W. S.5; Cavada, B. S.2; Freire, V. N.4; Gottfried, C.1 1Department of Biochemistry, UFRGS RS, Brazil; 2Department of Biochemistry, UFCE, CE, Brazil; 3Pharmacy Faculty, UFCE, CE, Brazil; 4Department of Physics, UFCE, CE, Brazil; 5Federal Institute of Education, Science and Technology, CE, Brazil.

SDD-65 Influence of protonation states of histidine residues in the process of conformational conversion of cellular prion protein *Thompson, H. N.; Stassen, H.; Netz, P. A.; Department of Physical-Chemistry, Institute of Chemistry, UFRGS, RS.

SDD-66 Site-direct mutagenesis, expression, purification and crystallization of Trypanosoma cruzi dihydroorotate dehydrogenase Cardoso, I. A.*; Pinheiro, M. P.; Nonato, M. C. Laboratório de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP, Brazil.

SDD-67 Development of Dengue Protease Inhibitors by Molecular Modeling *Godói, I.P1; Garcia, E.S.J1; Comar Jr., M1; Alves, R.J2; Mizuno, C.S3; Taranto, A.G1 1Campus Centro Oeste (CCO), Universidade Federal de São João Del-Rei, MG, Brasil. 2UFMG, MG, Brasil. 3University of New England, College of Pharmacy, Porland, USA.

SDD-68 Experimental and DFT mechanistic studies on the design and synthesis of cationic porphyrins led to a superb SOD mimic: MnTnBuOE-2-PyP5+ Rajic, Z.;1,2 Tovmasyan, A.;1 Peixoto, I. N.;3 Spasojevic, I.;4 Santana, O. L.;3 Ventura, E.;3 do Monte, S. A.;3 Rebouças, J. S.;*3 Batinic-Haberle, I.*,1 1Department of Radiation Oncology, Duke University Medical Center, Durham, NC, USA; 2Department of Medicinal Chemistry, Faculty of Pharmacy and Biochemistry, University of Zagreb Croatia; 3Departamento de Química, CCEN, UFPB, Brazil; 4Department of Medicine, Duke University Medical Center, Durham, NC, USA.

SDD-69 Search for potential inhibitors of the UDP-N-acetylglucosamine pyrophosphorylase by in silico approaches Silva Júnior, J. J.* Assis, S. A.¹ Santos Júnior, M. C.² *Programa de Pós Graduação em Biotecnologia, UEFS; 1Laboratório de Enzimologia, UEFS; 2Laboratório de Modelagem Molecular, UEFS.

SDD-70 Pharmacophore-based virtual screening of potential inhibitors of Trypanosoma cruzi lipoamide dehydrogenase Viviani, L.G.*; Piccirillo, E.; Rezende, L.; Amaral, A.T. Laboratório de QSAR e Modelagem Molecular de Compostos Bioativos, Instituto de Química, USP, SP, Brasil.

SDD-71 QSAR models for understanding PPARδ and PPARα selectivity Maltarollo, V. G.1; Honório, K. M.1,2 1Centro de Ciências Naturais e Humanas (CCNH) - UFABC. 2Escola de Artes, Ciências e Humanidades – USP.

SDD-72 Comparison of Docking Approaches for Antiophidic Molecules

Rabello, M. M.*; Hernandes, M. Z. LQTM, Depto. Ciências Farmacêuticas, UFPE.

SDD-73 Preparation and Validation of Analytical Potential Derivative Anti-Psoriasis Picolini, V.M.1; Victorelli, F.D.1; Corrêa, M.A.2; Chiavacci, L.A.3; Chorilli, M.3; Silva, M.1* 1Lapdesf – Lab. de Pesquisa e Desenvolvimento de Fármacos, UNESP, SP, Brasil. 2LaCos – Lab. de Cosmetologia, UNESP, SP, Brasil. 3Depto de Fármacos e Medicamentos, Faculdade de Ciências Farmacêuticas, UNESP, SP, Brasil.

SDD-74 Multiple-wall lipid-core nanocapsules functionalized with Laronidase: potential application for treatment of Mucopolysaccharidosis Type I. Adorne, M.D.3*; Mayer, F.Q.1,2*; Bender, E.A.3; de Carvalho, T.G.1,2; Dilda, A.C.1; Beck, R.C.R.3; Guterres, S.S.3; Giugliani, R.; Matte, U.1,2; Pohlmann, A.R.3,4 1Gene Therapy Center, Experimental Research Center, HCPA, RS, Brazil. 2Post-Graduation Program on Genetics and Molecular Biology, UFRGS, RS, Brazil. 3Programa de Pós-Graduação Ciências Farmacêuticas, UFRGS, RS, Brazil. 4Departamento de Química Orgânica, IQ, UFRGS, RS, Brazil.

SDD-75 HQSAR study of a series of NK3 receptor antagonists for schizophrenia Primi, M. C.*; Sá, M. M.; Rangel-Yagui, C. O.; Ferreira, E. I.; Trossini, G. H. G. LAPEN, Department of Pharmacy, Faculty of Pharmaceutical Sciences, USP, SP.

SDD-76 Chemometric studies on potential larvicidal compounds against Aedes aegypti Scotti, L.1*; Scotti, M. T2; Sócrates, C. H. C.3; Silva, M. S1; Mendonça Junior, F. J. B4 1UFPB, Centre for Biotechnology, PB, Brazil; 2UFPB, Department of Engineering and the Environment, PB, Brazil; 3UFSE, Pharmacy Department, Medicinal Chemistry Laboratory, SE, Brazil; 4UEPB, Biological Science Department, Laboratory of Synthesis and Drug Delivery, PB, Brazil.

SDD-77 Molecular Modeling and Structure-Activity Relationship Studies of Azaindole Hydroxamic Acids Derivatives, Inhibitors of HIV-1 Integrase Santos, M. L. A.*; Brito, M. A. Laboratório de Química Medicinal Computacional, Faculdade de Farmácia, UFF, Niterói, RJ, Brasil.

SDD-78 Montmorillonite as Pharmaceutical Excipient to Drugs-Carrier: Molecular Modeling and Molecular Dynamic of Drug-Clay Nanosystem *Bello, M. L.1; Souza, A. M. T.1; Dias, L. R. S.2; Castro, H. C.3; Cabral, L. M.4; Rodrigues, C. R.1 1ModMolQSAR-3D, Faculdade de Farmácia/UFRJ, RJ, Brasil. 2LQMed, Faculdade de Farmácia/UFF, RJ, Brasil. 3LABioMol, Instituto de Biologia/UFF, RJ, Brasil. 4TIF, Faculdade de Farmácia/UFRJ, RJ, Brasil.

SDD-79 Construction and validation of CCR3 and CCR4 homology models: Searching for new chemokine receptor antagonists with dual activity

*Nascimento-Júnior, N. M. 1,2; Romeiro, N. C.3; Barreiro, E. J.1,2; Fraga, C. A. M.1,2,4 1LASSBio, Faculdade de Farmácia, UFRJ. 2Programa de Pós-Graduação Química, IQ, UFRJ. 3LICC, NUPEM, UFRJ-Campus Macaé. 4Instituto de Ciências Biomédicas, UFRJ.

SDD-80 Tryptamine derivative sagainst Ae. aegypti (Diptera: Culicidae) larvae Oliveira, R. B.a; Santos, R. L. C.b; Cavalcanti, S. C. H.a* aMedicinal Chemistry Laboratory, Department of Pharmacy, UFSE, CCBS, SE, Brazil.

SDD-81 Molecular modeling of Piperazine-2,3-dicarboxylic acid derivatives: a series of NMDA receptor antagonists Abreu P. A.1*; Santana, M. V.2; Bracht, F.3; Albuquerque, M. G.3; Alencastro, R. B. 3; Rodrigues, C. R.4; Castro, H. C.2 1LAMCIFAR, UFRJ, Campus Macaé; 2LabiEMol, Instituto de Biologia, UFF; 3LabMMol, Instituto de Química, UFRJ; RJ; 4ModMolQSAR, Faculdade de Farmácia, UFRJ.

SDD-82 Virtual screening of potential inhibitors of dengue virus NS2B/NS3 protease: applying pharmacophore, similarity, and docking filters. Piccirillo, E. *; Rezende, L.; Peron, L. M., Amaral, A. T-do Laboratório de QSAR e Modelagem Molecular de Compostos Bioativos, IQ, USP, SP, Brasil.

SDD-83 Conformational studies of the flavoenzyme dihydrooroate dehydrogenase using molecular dynamics simulations Reis, R.A.G.*; Nonato, M.C. Laboratório de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP, SP, Brazil

SDD-84 Docking Studies on the hexose transporter Model PfHT, a new molecular target against malaria Nunes.R.R*1; Fonseca.A.L1; Alves.R.J2; Comar Jr.M1; Taranto.A.G1 1Universidade Federal de São João del Rei - MG. 2UFMG - MG.

SDD-85 Quantum Biochemistry of the Isoniazid Aduct INADH binding to its reductase target from Mycobacterium Tuberculosis Ribeiro, T. C. S.* 1; Vieira V. M. 1; Lyra, M. L.1; Freire, V. N. 2; Costa, R. F. 2; Bezerra, E. M. 2 1Instituto de Física, UFAL, Alagoas, Brazil. 2Departamento de Física, UFCE, Ceará, Brazil

SDD-86 In vivo and in vitro characterization of Trypanosoma cruzi fumarases. *Pádua1,4, R. A. P.; Dyszy2, F.; Costa-Filho2,3, A. J.; Wilkinson3, S. R.; Nonato1, M. C. 1Laboratório de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP, SP, Brazil. 2Instituto de Física de São Carlos, USP, SP, Brazil. 3Laboratório de Biofísica Molecular, Departamento de Física, USP, Brazil. 4Pre-Clinical and Drug Discovery Group, Queen Mary University of London, London, United Kingdom.

SDD-87 Ligand-Based Virtual Screening Methods for Casein Kinase 1 inhibitors in Alzheimer's Disease.

Rodrigues*, R. P.; Silva, C.H.T.P. 1Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP, SP, Brazil.

SDD-88 Studies on the toxicology of diphenyl diselenide as δ-aminolevulinic acid dehydratase enzyme inhibitor: in silico molecular docking and quantum biochemistry approaches Saraiva, R. A.1*, Nogara, P. A.1; Lugokenski, T. H. 1; Costa, R. F.2; Bezerra, E. M.2; Freire, V. N.2; Rocha, J. B. T.1. 1Laboratório de Bioquímica Toxicológica, UFSM, RS, Brazil. 2Departamento de Física, UFC, CE, Brazil.

SDD-89 External validation of 2D/3D-QSAR models: Design and synthesis of novel benzofuroxan derivatives as anti-Trypanosoma cruzi agents Jorge, S. D.1,*; Palace-Berl1, F.; Pasqualoto, K. F. M.2; Tavares, L. C. 1 1Department of Biochemical and Pharmaceutical Technology, FCF/USP; 2Laboratory of Biochemistry and Biophysics, Butantan Institute, SP, Brazil.

SDD-90 Theoretical Evaluation of Spin Multiplicity and of the Protonation State of the Bridge between Ni(II) Ions in the Urease Active Site. Rocha, S. F. L. S.; Sant’Anna, C. M. R*. Departamento de Química, ICE, UFRRJ.

SDD-91 QSAR modeling of a set of compounds with affinity by TGF-β type Ireceptor (ALK5) Sheila C. Araujo1*, Vinícius G. Maltarollo2, Káthia M. Honório1,2 1Escola de Artes, Ciências e Humanidades – USP; 2Centro de Ciências Naturais e Humanas – UFABC

SDD-92 3D QSAR Studies for Antagonists of AT1 receptor Silva, D. C.1 *; Honorio, K. M.1,2 * 1Centro de Ciências Naturais e Humanas, UFABC, Santo André, Brazil. 2Escola de Artes, Ciências e Humanidades, USP, São Paulo, Brazil.

SDD-93 Comparative analysis of in silico prediction methods of intestinal absorption and oral bioavailability on drug design Silva, F.T.*; Trossini, G.H.G. Faculdade de Ciências Farmacêuticas – USP, São Paulo – Brazil.

SDD-94 Theoric Study of the proton relay pathway in class 1A Dihydroorotate Dehydrogenase from Lactococcus lactis. Silva, N. F.1*; Lameira, J.1; Alves, C. N.1; Martí, S.2; Moliner, V.2 1Laboratório de Planejamento e Desenvolvimento de Fármacos, UFPA, PA, Brazil. 2Departamento de Fisica Quimica y Analitica, Universidad Jaume I, Castellon, Spain.

SDD-95 Theoretical Study of the hOGT protein complexed with the substrate UDP-GlcNAc by molecular Modeling Technique Pinheiro, S.S1.*; Nascimento, S. B1.; Silva, N. S1.; Silva, R. C1.; Silva, A. P1.; Ramos, F. C1.; Santos, A. M1.; Miranda, R. M2.; Lima, A. H1.; Oliveira, R. L. S1.; Silva, J. L1.; Alves, C. N1.

1Instituto de Ciências Exatas e Naturais – Departamento de Química - Laboratório de planejamento e Desenvolvimento de Fármacos – LPDF-UFPA. 2Instituto Federal de Educação, Ciência e Tecnologia do Pará, Departamento de Química, PA, Brasil.

SDD-96 Docking Studies of 4-[(diethylamino)methyl]-phenol derivatives as acetylcholinesterase inhibitors Souza, S. D.1; Mendonça, L.S.1; Souza, A. M. T.1; Vieira, B.A.; Sousa, A. C. C.1; Sodero, A.C.R.1; Cabral, L. M.2; Albuquerque, M. G.³; Castro, H. C.3; Rodrigues, C. R.1* 1Laboratório de Modelagem Molecular e QSAR3D, Faculdade de Farmácia, UFRJ; 2Laboratório de Tecnologia Industrial Farmacêutica (LabTIF), Faculdade de Farmácia, UFRJ; 3Laboratório de Bioquímica, Ensino e Modelagem Molecular (LABiEMol), UFF.

SDD-97 Docking Studies on Glycoside Derivatives with Antitumoral Activity Oliveira, S.M.F. de*; Comar Jr., M.; Barbosa, L.A. de O.; Villar, J.A.F.P.; Taranto, A.G. Universidade Federal de São João Del Rei – Centro-Oeste, Divinópolis-MG.

SDD-98 Insights into the molecular mechanism of action of a new inhibitor of p53:MDM2 interaction Paiva, A.1; Leão, M.2; Machado, N.1; Palmeira, A.1; Soares, J.2; Pereira, C.2; Ferreira-da-Silva, F.3; Gales, L.3,4, Pinto, M.1; Saraiva, L.2*; Sousa, E.1* 1CEQUIMED-UP, Laboratory of Organic and Pharmaceutical Chemistry, Faculty of Pharmacy, University of Porto, Portugal. 2REQUIMTE, Laboratory of Microbiology, Faculty of Pharmacy, University of Porto, Portugal; 3IBMC – Instituto de Biologia Molecular e Celular, Portugal; 4ICBAS – Instituto de Ciências Biomédicas de Abel Salazar, Universidade do Porto, Portugal.

SDD-99 Docking between dinitroaniline sulfonamides and Leishmania donovani α-β Tubulin Assis*, T. M.; Mancini, D. T.; Assis, L. C. ; Cunha, E. F. F. Federal University of Lavras - Department of Chemistry, Lavras/ MG.

SDD-100 Efavirenz bioavailability prediction based on physical-chemical and formulation factors *Honorio, T.S.1; Pinto, E.C.3; Sousa, A.C.C.1; Amaral, L.H.2; Cabral L.M.2, Carla, H.C.4; Rodrigues, C.R.1 1LabMol QSAR-3D, UFRJ; 2LABTIF, Cidade Universitária, UFRJ; 3LABCQ, UFRJ, 4LABiEMol, UFF.

SDD-101 CoMSIA analyses for substances with affinity by PPARδ and related to metabolic disorders Maltarollo, V. G.1 and Honório, K. M.1,2 1Centro de Ciências Naturais e Humanas (CCNH) - UFABC; 2Escola de Artes, Ciências e Humanidades - USP.

SDD-102 Rational design and solid-phase synthesis of novel benzimidazole derivatives as potential cruzipaín inhibitors. Ríos, N a; Varela, J a; González , M a; Cerecetto, H a; Merlino, A b,* ; Porcal, W a,*. aGrupo de Química Medicinal, Laboratorio de Química Orgánica, Facultad de Ciencias-

Facultad de Química, Universidad de la República, Montevideo, Uruguay. bLaboratorio de Química Teórica y Computacional, Facultad de Ciencias, Universidad de la República, Montevideo, Uruguay.

MEDICINAL CHEMISTRY OF NATURAL PRODUCTS

Code Title

MCNP-42 Alkaloids isolated from Brazilian Lycopodiaceae species and their anticholinesterasic activities Konrath, E. L.1*; Ortega, M. G. 2; Cabrera, J. L. 2; Henriques, A. T. 1 * 1UFRGS, Programa de Pós Graduação Ciências Farmacêuticas, RS, Brazil; 2Farmacognosia, Depto de Farmácia, Fac. de Ciencias Químicas, Universidad Nacional de Córdoba, Argentina.

MCNP-43 Comparative study of antimicrobial activity of extract of tannin Anacardium occidentale Linn. about bacteria dental biofilm Peixoto, M. S.*; Pereira, M. S. V.; Pereira, J. V.; Higino, J. S.; Pereira, A. V.; Araújo, C. R. F.; Menezes, K. M.; Cavalcanti, V. M.; Medeiros, K. L. Universidade Federal da Paraíba – UFPB

MCNP-44 Cancer chemoprevention activity of prenylated chalcones Morais, M. C. C.1,2; Kondratyuk, T. P.2; Park, E. J.2; Pezzuto, J. M.2; Dutra, L. A.3; Regasini, L. O.3; Bolzani, V. S.3; Soares, C. P.1,* 1School of Pharmaceutical Sciences, UNESP, SP, Brazil. 2College of Pharmacy, University of Hawaii, USA. 3NuBBE, Institute of Chemistry, UNESP, SP, Brazil.

MCNP-45 Characterization and anxiolytic activity of essential oil of Citrus limon (L.) Burm. f. in open-Field test Viana, M.D.M.¹*; Cardoso, R.M.¹; Silva, N.K.G.T.¹; Silva, D. F.¹; Falcão, M.A.P.¹; Silva, W.L.²; Sant’Ana, A.E.G.²; Alexandre-Moreira, M.S.¹; Campesatto, E.A.¹ ¹Laboratório de Farmacologia e Imunidade, UFAL. ²Laboratório de Pesquisa em Recursos Naturais, Instituto de Química e Biotecnologia, UFAL.

MCNP-46 Bioactive diterpenes isolated from Croton grewioides Baill. Medeiros, V. M.*; Fernandes, H. M. B.; Maciel, R. S. S.; Leão, A. D.; Tavares, J. F.; Barbosa-Filho, J. M.; Silva, M. S. Centro de Ciências da Saúde, Universidade Federal da Paraíba.

MCNP-47 Study of cytotoxic activity and enzymatic of Erythroxylum suberosum (Erythroxylaceae) ethanolic extracts. Nascimento, M. N. G.1*; Junqueira, J. G. M.1; Vieira, P. C.2; Silveira-Lacerda, E.3; Severino, R. P.1

1Departamento de Química, UFGO. 2Departamento de Química, UFSCar. 3Instituto de Ciências Biológicas, UFGO.

MCNP-48 Antioxidant effect of essential oil of the flowers and leaves of Tagetesminuta Castro, M. 1,2*; Oliveira, D.H.1; Martinez, D.1,2; Schiedeck, G.; Alves, D.1; Savegnago, L. 2 ; Jacob, R.G.1 1Centro de Ciências Químicas, Farmacêuticas e de Alimentos - Laboratório de Síntese Orgânica Limpa - LASOL - UFPel - Brazil. 2Centro de Desenvolvimento Tecnológico - CDTec, GPN - UFPel - Brazil. 3EMBRAPA- Clima Temperado.

MCNP-49 Modulatory effect of Solanum lycocarpum against DNA damage in Swiss mice hepatocytes Munari, CC*; Oliveira, PF1; Leandro, LF1; Ferreira, NH1; Bastos, JK2; Tavares, DC1. 1Universidade de Franca, São Paulo; 2FCFRP – USP, Ribeirão Preto, São Paulo.

MCNP-50 Analysis of the inhibitory activity of Passiflor acincinnata Mast on Candida albicans, Candida kruzei, Candida tropicalis. Oliveira, L.R.*1; Siebra, A.L.1 ;Kerntopf, M.R.2; Coutinho, H.2; Menezes, I.2; Costa, J.G.1,2,3; Souza, N.K.3; Souza, D.1; Guedes, G..3; Rodrigues, C.K.3; Sales, V.S.3. 1Post Graduate Program in Molecular Bioprospecting – Regional University of Cariri; Brazil.*2Regional University of Cariri. DBC – Department of Biological Sciences; Brazil. 3Nursing in Graduate – Regional University of Cariri; Brazil.

MCNP-51 The characterization of an enriched saponin fraction from mate (Ilex paraguariensis A. St. Hil.) unripe fruits and its related effects on the lipid metabolism of Wistar rats Resende, P.E.1; Verza, S.G.1; Kaiser, S.1, Pittol, V.1; Kucharski, L.C.R. 2; Ortega, G.G.1 1Laboratório de Desenvolvimento Galênico, Faculdade de Farmácia, UFRGS. 2Laboratório de Metabolismo e Endocrinologia Comparada, ICBS, UFRGS

MCNP-52 Effect of Psidium species extracts on malaria causing mosquito Anopheles arabiensis Chalannavar, R.K.; Venugopala, K.N.; Odhav, B Department of Biotechnology and Food Technology, Durban University of Technology, Durban 4001, South Africa.

MCNP-53 Vasodilatory Activity of neolignan from Piper rivinoides Paiva, R.A.1*; Marques, A.M.1; Moreira, D.L.3; Aguiar, A.K.N.2; Pereira, S.L.2; Sudo, R.T.2; Sudo, G.Z.2; Kaplan, M.A.C1. 1Núcleo de Pesquisa de Produtos Naturais, CCS, UFRJ, RJ. 2Instituto de Ciências Biomédicas, CCS, UFRJ, RJ. 3Farmanguinhos – Fiocruz, RJ.

MCNP-54 Effect of the oral administration of the essential oil of Eugenia uniflora leaves on the ear edema induced by croton oil in mice Anversa, R.1*; Victoria, F. N.2; Martinez, D. M.2; Lenardão, E. J.3; Savegnago, L.1 1Centro de Desenvolvimento Tecnológico, Unidade Biotecnologia, UFPel, RS, Brazil. 2Faculdade de Agronomia Eliseu Maciel, DCTA, UFPel, RS, Brazil. 3CCQFA - Laboratório de Síntese Orgânica Limpa, UFPel, RS, Brazil.

MCNP-55 Purification and Characterization of α-Eleostearic Acid from Tung Oil Sousa, R. S.*; Marques, V. G.; Lima, V. R.; Clementin, R. M.

FURG, Escola de Química e Alimentos, RS, Brasil.

MCNP-56 Inhibitory properties of phenolic extracts of Pterocarpus soyauxii (African padauk) leaves on key enzymes linked to type-2 diabetes *Saliu, J. A1,2,.; Oboh, G2.; Atharde, M.L.3;Rocha, J.B.T.3 1Department of Biochemistry, Adekunle Ajasin University, Nigeria. 2Functional Foods and Nutraceutical Unit, Department of Biochemistry, Federal University of Technology, Akure, Nigeria. 3Departmento de Quimica, Bioquimica Toxicologia, UFSM, RS, Brazil.

MCNP-57 Synthesis of new aphidicolin analogues: Search for new drugs against Chagas´ disease Santos, G.B.1*; Emery, F.S.1; Andricopulo, A.D.2; Pupo, M.T1. 1Faculty of Pharmaceutical Sciences of Ribeirão Preto, USP. 2USP.

MCNP-58 Antibacterial activity of the essential oils of Xylopia langsdorffiana St. &Tul. (Annonaceae) Santos, P.F.¹*; Duarte, M.C.¹; Souza, R.C.¹; Almeida, T.S.²; Rodrigues, F.F.²; Costa, J.G.²; Silva, M.S.¹; Tavares, J.F.¹ ¹Programa de Pós-Graduação Produtos Naturais e Sintéticos Bioativos, UFPB-PB, Brasil. ²Laboratório de Pesquisa de Produtos Naturais, Universidade Regional do Cariri, CE, Brasil

MCNP-59 Toxic Effects on and Structure-Toxicity Relationships of Terpenes and Related Compounds against Aedes aegypti Larvae Santos, S. R. L.a; Santos, R. L. C.b; Cavalcanti, S. C. H.a aMedicinal Chemistry Laboratory, Department of Pharmacy; bLaboratory of Entomology, UFSE, CCBS, SE, Brazil.

MCNP-60 Chemical composition and antimicrobial activity of the essential oil of Lippia microphylla Cham. (Verbenaceae) Madeiro, S.A.*; Medeiros, V.M.; Guerra, F.Q.; Pereira, F.O.; Lima, E.O.; Silva, M.S.; Tavares, J. F. Centro de Ciências da Saúde, UFPB, PB, Brazil.

MCNP-61 Biotransformation of ent-pimaradienoic acid by Aspergillus niger and antifungal evaluation of the obtained derivatives Severiano, M.E.1*; Ramos, H.P.1; Simão, M.R.2; Furtado, N.A.1; Said, S.1; Ambrósio, S.R.2

1Faculdade de Ciências Farmacêuticas de Ribeirão Preto, USP - SP, Brazil. 2Núcleo de Pesquisa em Ciências Exatas e Tecnológicas, Universidade de Franca, SP, Brazil.

MCNP-62 Antimicrobial activity "in vitro" of the hydroalcoholic extract of leaves Passiflora cincinnata Mast. Passifloraceae. Siebra, A.L.*1; Oliveira, L.R.1; Braga, M.F.1; Kerntopf, M.R.2; Coutinho, H.D.2; Menezes, I.R.2; Costa, J.G.2; Guedes, M.M.3. Andrade, T.A.3; Coutinho, T.S.3; Balbino, E.3

1Post Graduate Program in Molecular Bioprospecting – Regional University of Cariri; Brazil. 2Regional University of Cariri. DBC; Brazil. 3University of Cariri; Brazil.

MCNP-63 Design and In Silico Screening of a Natural Product-Based Library of Inhibitors of Trypanosoma cruzi Sterol 14α-Demethylase Silva, D.C.*1; Braga, R.C.1,2; Lião, L.M.2; Andrade, C.H.1 1Laboratório de Modelagem Molecular (LabMol), Faculdade de Farmácia, UFGO, Brazil. 2Laboratório de RMN, Instituto de Química, UFGO, Brazil.

MCNP-64 In silico screening of multivalent inihibitors against isoforms of serine hydroxymethiltransferase in Leishmania (Viannia) braziliensis Silva, F.S.12*; Caffarena, E.R.2; Pereira, B.A.S.1; Bourguignon, S.C.3; Castro, H.C.3; Ferreira, V.F.4; Alves, C.R.1 1Instituto Oswaldo Cruz, Laboratório de Biologia Molecular e Doenças Endêmicas, RJ, Brazil. 2Fundação Oswaldo Cruz, Programa de Computação Científica, RJ, Brazil. 3UFF, Instituto de Biologia, RJ, Brazil. 4UFF, Instituto de Química, RJ, Brazil.

MCNP-65 Synthesis and larvicidal activity of thymol derivatives against Aedes aegypti Silva, V. B.; Lima, D.T.; Santos, R. L. C.b; Cavalcanti, S. C. H.* aMedicinal Chemistry Laboratory, Department of Pharmacy; bLaboratory of entomology, UFSE, CCBS, SE, Brazil.

MCNP-66 132-hydroxy-(132-R/S)-pheophytin a: a compound with modulatory activity isolated from Sargassum polyceratium, on Staphylocuccus aureus strains. Lira, N.S.1; Ramos, R.F.1; Menezes-Silva, S.M.2; Dias, C.S.1; Brbosa-Filho, J.M.1*; Siqueira Junior, J. P.2 1UFPB, Centro de Ciências da Saúde - Programa de Pós-graduação em Produtos Naturais e Sintéticos Bioativos - PB – Brasil. 2UFPB, Centro de Ciências Exatas e da Natureza. PB – Brasil.

MCNP-67 Chemical composition and antifungal activity of essential oil of Citrus limon against Candida albicans *Sousa, J.P.¹; Queiroz, E.O.¹; Guerra, F.Q.S.¹; Menezes, C.P.1; Trajano, V.N.2; Souza, F.S.2; Lima, E. O.¹ 1Laboratory of Mycology, Department of Pharmaceutical Sciences, UFPB, PB, Brazil. 2Unified Laboratory of Pharmaceutical Development and Assay, Department of Pharmaceutical Sciences, UFPB, PB, Brazil.

MCNP-68 Evaluation of the Antichemotactic Effect of Flavonoids on Polymorphonuclear Neutrophils Suyenaga, E.S.1;2; Konrath, E.L.3; Dresch, R.R.3; Apel, M.A.3; Zuanazzi, J.A.3; Chaves, C.G.3; Henriques, A.T.3 1UNISINOS. Curso de Farmácia, RS, Brasil. 2Universidade Feevale - Curso de Farmácia, RS, Brasil. 3UFRGS. PPG em Ciências Farmacêuticas-RS- Brasil.

MCNP-69 Synthesis of Lupeol Triazole-Based Derivatives with Potential Antimalarial Activity. Borgati, T. F.*1; Pereira, G. R 2; Brandão, G. C.3; Paula, R.C.2; Nascimento, M. F. A 2; Oliveira, A. B.2; Souza Filho, J. D.1 1Depto. de Química, ICEx, UFMG; 2Depto. de Produtos Farmacêuticos, Faculdade de Farmácia, UFMG - MG; 3Faculdade de Farmácia - UFOP – MG

MCNP-70 Antitumor and antioxidant activity of Brazilian mushrooms Lentinula edodes

and Pleurotussajor-caju aqueous extracts Finimundy, T.C.*1; Gambato, G.1; Fontana, R.2; Camassola, M.2; Salvador, M.3, Moura, S.4; Hess, J.5,6; Henriques, J.A.P.1; Dillon, A.J.P2.; Roesch-Ely, M.1 1Laboratory of Genomics, Proteomics and DNA Repair; 2Laboratory of Enzyme and Biomass; 3Laboratory of Oxidative Stress and antioxidant; 4Laboratory of Essential Oils of the Biotechnology Institute, UCS, Brazil; 5Experimental Head and Neck Oncology, University Hospital Heidelberg, Germany; 6German Cancer Research Center, Heidelberg, Germany.

MCNP-71 In vitro evaluation of the effect of antimicrobial Piptadenia stipulacea (benth) on Staphylococcus aureus of bovine origin Cavalcanti, V. M.1*; Medeiros, K. L.2; Peixoto, M. S.2; Pereira, A. V.3; Pereira, M. S. V.2 1UFPB; 2UFPB; 3Universidade Federal de Campina Grande (UFCG).

MCNP-72 Coumarin and antimicrobial activity of the roots from Palicourea rigida Alves, V.G.1; Vandresen, F.1; Kato, L.3; Oliveira C.M.A.3; Nakamura, C.V.2; Silva, C.C.1 1Universidade Estadual de Maringá. Fitosin-Departamento de Química. 2Universidade Estadual de Maringá, Departamento de Ciências Básicas da Saúde. PR, Brasil. 3Instituto de Química, UFGO, GO.

MCNP-73 Evaluation of antioxidant capacity and cytotoxic activity against human bladder cancer cell line of 4-methylcoumarins Vianna, D.R.1; Ruschel, L.E.2; Dietrich, F.2; Figueiró, F.2; Canto, R.F1; Bubols, G.1; Lanznaster, M.3, Monserrat, J.M.4; von Poser, G.1; Garcia, S.C.1; Battastini, A.M.O 2; Eifler-Lima, V. L. 1* 1Grupo de Pesquisa em Síntese Orgânica Medicinal, PPGCF, UFRGS. Brazil. 2Departamento de Bioquímica, UFRGS, RS, Brazil. 3Programa de Pós-Graduação Ciências Fisiológicas: Fisiologia Animal Comparada. FURG, RS, Brazil. 4Instituto de Química, UFF, RJ, Brazil. 5UFRJ, Instituto de Química – CT, RJ, Brazil.

MCNP-74 Evaluation of The Potencial Inhibition of Tubulin by N-Substituted Heterocyclic Piperine Derivatives Ferreira, W. S*1,2.; Souza, A. X.2,3.; Silva, D. R.2; Lima, M. E. F2.; Sant`Anna, C.M.R2. 1CEFET/RJ, 2ICE – UFRRJ, 3CTUR – UFRRJ.

MCNP-75 Boldine, an alkaloid from Peumus boldus, inhibits acetylcholinesterase activity: in vitro and in silico molecular docking studies Nogara, P.A.1*; Carvalho, W.R.2; Klimaczewski, C.V.1; Saraiva, R.A.1; Rocha, J.B.T.1. 1Laboratório de Bioquímica Toxicológica, UFSM, RS, Brazil. 2Laboratório de Síntese de Organocalcogênios quirais e nanoestruturas com atividade biológica, UFSM, RS, Brazil.

MCNP-76 Characterization and testing of acute toxicity and the oily fraction of bixin Bixa orellana Vilar, D.A.1*; Vilar, M.S.1; Guedes, E.J.R.1; Nunes, L.S.1; Gorgonio, I.F.1; Diniz, M.F.2; Barbosa, J. M.2 1PPG Development and Technological Innovation in Medicament

UFPB/UFRPE/UFC/UFRN; 2Department of Pharmaceutical Sciences-UFPB.

MCNP-77 The antifungal activity of Thymus vulgaris L. essential oil against Rhizopus oryzaeinvolved interaction with ergosterol Mota, K. S. L.1*; Pereira, F. O.1, Oliveira, W. A.2, Lima, I. O.1, Lima, E. O.1 1Laboratory of Mycology, Department of Pharmaceutical Sciences, UFPB, Brazil; 2Center of Education and Health, Federal University of Campina Grande, Brazil.

MCNP-78 Phytochemical analysis, antibacterial and modulating activity of the ethanol extract and the hexane fraction of Dalbergia ecastophyllum. *Silva, V.A1.; Freitas, A.F.1.; Guerra, F.Q.1; Gonçalves, G.F1; Pessôa, H.L.1; Coutinho, H.D.2; Soares, R.S1; Cunha, E.V.1; Guedes, G.M.2; Freitas, M.A2; Lima, E.O1. 1Postgraduate Program in Natural Products and Synthetic Bioactive, Health Sciences Center, UFPB, PB, Brazil. 2Laboratory of Microbiology and Molecular Biology, Cariri Regional University, CE, Brazil.