Cover Picture

Vol. 29, No. 7, July, 2018

ISSN 0103-5053JBCSJournal of the Brazilian Chemical Society

Leishmania donovani is a human blood parasite responsible for visceral leishmaniasis. Quantitative structure-activity relationship analysis and molecular docking studies were applied to a series of Leishmania donovani N-myristoyltransferase inhibitors and three new compounds were proposed. Details are presented in the Article Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis by Letícia Santos-Garcia, Daniela R. Silva, Letícia C. Assis, Tamiris M. de Assis, Giovanna C. Gajo, Ítalo Antônio Fernandes, Teodorico C. Ramalho and Elaine F. F. da Cunha on page 1440.

Contents

Articles1367 Prediction of Sulfur Content in Diesel/Biodiesel Blends Using

LED-Induced Fluorescence Associated with Multivariate CalibrationAlessandra T. Campos, Cristina M. Quintella, Marilena Meira and Saionara Luna

Graphical AbstractLight emitting diode (LED)-induced fluorescence equipment was used in

the biodiesel/diesel/sulfur sample readings and after the analysis the data treatment was done using partial least squares (PLS).

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1382 Rapid and Efficient Uncatalyzed Knoevenagel Condensations from Binary Mixture of Ethanol and WaterJoão M. G. O. Ferreira, João B. M. de Resende Filho, Poliane K. Batista, Ercules E. S. Teotonio and Juliana A. Vale

Graphical AbstractThe uncatalyzed Knoevenagel condensation between aldehydes and

different compounds with active methylene was performed under new conditions using a mixture of ethanol/water (3:7, v/v), showing a good

isolated yields in a short reaction time.

1388 Synthesis, DNA Interaction and Genotoxic Evaluation of a Photoactive Benzothiadiazole with Potential Application in Photovoltaic PaintAdriani P. Damiani, Paula Rohr, José L. Westrup, Rodrigo C. Duarte, Luiza M. Longaretti, Bruna M. da Rocha, Giulia Strapazzon, Lara C. Venturini, Emanuel Souza, Claus T. Pich, Tiago E. A. Frizon, Vanessa M. de Andrade, Fabiano S. Rodembusch and Alexandre G. Dal-Bó

Graphical AbstractThe 2,1,3-benzothiadiazole compound can be used safely in manufacturing as a dye for paints and photovoltaic devices.

1400 A Multicommuted Flow System for Spectrophotometric Determination of Formaldehyde in MushroomGabriel F. Pinto, Diogo L. Rocha, Eduardo M. Richter, Rodrigo A. A. Muñoz and Sidnei G. da Silva

Graphical AbstractA multicommuted flow system for spectrophotometric determination

of formaldehyde in mushroom based on the Hantzsch reaction (λmax = 412 nm) is reported with a detection limit of 0.02 mg L-1, sample

throughput of 17 h-1 and reduced chemical waste.

1373 Carbon Nanotube-Supported Copper-Cobalt Catalyst for the Production of Higher Carbon Number Alcohols through Carbon Monoxide HydrogenationPeng Wang, Xihua Du, Wenchang Zhuang, Keying Cai, Jing Li, Yan Xu, Yingmei Zhou, Kai Sun, Shuyao Chen, Xiaoli Li and Yisheng Tan

Graphical AbstractCopper promotes the reduction of CoO and forms Cu0-Co0 active sites; in addition to this center, Co0-Co2+ is also the center for high alcohols

synthesis and Co2+ site favor alcohols yields. Excellent C2+ alcohols selectivity is got over the catalyst with weight ratio of Cu/Co = 1.

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1417 Adsorptive Stripping Voltammetric Determination of Oxolinic Acid in Water SampleHerbert Aleixo, Leonardo L. Okumura, Astréa F. S. Silva, Alexandre Gurgel and Juliana A. Diniz

Graphical AbstractA new method for analysis of the antimicrobial oxolinic acid (OXA) in

untreated water was developed using carbon paste electrode.

1427 Polydimethylsiloxane as a Matrix for the Stabilization and Immobilization of Zero-Valent Iron Nanoparticles. Applications to Dehalogenation of Environmentally Deleterious MoleculesDonaldo Fabio Mercado and Richard G. Weiss

Graphical AbstractIntroduction of zero-valent iron nanoparticles into amino-

polydimethylsiloxane based materials allows easy recovery of the particles while maintaining their reactivity toward the dehalogenation of

environmental pollutants.

1406 Transition from Thermokinetic to Chemical Instabilities in a Modified Sal’nikov ModelDaniel Barragán and Pablo A. Ochoa-Botache

Graphical AbstractTransition between chemical and thermokinetic oscillations mediated

by a stoichiometric bifurcation paramenter in a hypothetical biological context: muscle fatigue and possible ATP thermosynthesis.

1440 Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship AnalysisLetícia Santos-Garcia, Daniela R. Silva, Letícia C. Assis, Tamiris M. de Assis, Giovanna C. Gajo, Ítalo Antônio Fernandes, Teodorico C. Ramalho and Elaine F. F. da Cunha

Graphical AbstractProposed N-myristoyltransferase (NMT) inhibitors of Leishmania donovani

anchored in the active site of the enzyme.

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J. Braz. Chem. Soc.vi

1464 Evaluation of the Sustainability of Integrated Hydrothermal Synthesis of Zeolites Obtained from WasteSuzana F. Ferrarini, Ariela M. Cardoso, Luisa Alban and Marçal J. R. Pires

Graphical AbstractComparison between the two processes via: (i) assessment of the

process of Si, Al and contaminants in the extracts, zeolitic, products and effluents, (ii) cation exchange capacity and purity, and (iii)

reaction yields and percentage of Si and Al incorporated into zeolites, among others.

1480 Automatic Identification of Cigarette Brand Using Near-Infrared Spectroscopy and Sparse Representation Classification AlgorithmYang Shuangyan, Hou Ying, Yang Lingchun, Zhang Jianqiang, Liu Weijuan, Qiu Changgui, Li Ming and Yang Yanmei

Graphical AbstractThe combination of near-infrared (NIR) spectroscopy and deep learning

algorithm is a promising classification tool of discriminating different categories of objects.

1455 Study on the Mixed-Mode HPLC Separation of Shuang-Huang-Lian and Xue-Bi-Jing Injections Based on an Ionic Liquid ColumnAihong Yang, Shun Zhang, Lei Zhang, Jingjing Zhong and Xiaodi Kou

Graphical AbstractTraditional Chinese medicine injections were analyzed based on an

ionic liquid column. U-Shape plots of retention factors vs. mobile phase constitutions were obtained and mixed-mode chromatography was

applied for this kind of complex system.

1487 Selective Adsorption of AuIII from Aqueous Solution Using 2,5-Dimercapto-1,3,4-thiadiazole Modified Persimmon TanninSijing Zhang, Yongliang Ji, Fengjiao Ao, Yongping Wang, Junxue Zhao and Shuangli Chen

Graphical AbstractDMTD-PT, a persimmon tannin (PT)-based and 2,5-dimercapto-

1,3,4-thiadiazole (DMTD) grafted biosorbent, showed the better selectivity for AuIII over coexisting base metal ions in aqueous solution.

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viiVol. 29, No. 7, 2018

1516 Effects of the Structure and Composition of Montmorillonite on the Dimerization of Unsaturated Fatty AcidsXue Huang, Yaoqi Yin, Buning Zhang and Guangzhu Feng

Graphical AbstractAfter one-step and two-step intercalations, the structure and properties

of montmorillonite (MMT) affect the formation of dimer acids by the dimerization of unsaturated fatty acids.

1527 ETS-10 Modified with CuxO Nanoparticles and Their Application for the Conversion of CO2 and Water into OxygenatesEliane R. Januário, Ana F. Nogueira and Heloise O. Pastore

Graphical AbstractSolar fuels were obtained from CO2 and H2O photoreduction using

ETS-10/CuxO as photocatalyst.

1499 Using Bar Infrared Spectra and Coincidence Indexes to Study the Diversity of Solid Cyanuric Acid StructuresMarcela C. B. G. Nilo, Thais G. Simões and Claudio Costa Neto

Graphical AbstractBar spectra and coincidence indexes establish new horizons for the

infrared spectroscopy of solids. Polymorphs are precisely detected and quantified. This method may become an important tool for studying

polymorphs in active pharmaceutical ingredients (APIs).

1538 Development of a Method Based on DLLME and UFLC-DAD for the Determination of Antibiotics in Honey Samples and the Study of Their Degradation KineticsAna C. B. A. Santana, Marta V. A. Santana and Pedro A. P. Pereira

Graphical AbstractIn this work, a method was developed, based on dispersive liquid-liquid

microextraction (DLLME)-ultra-fast liquid chromatography coupled to diode array detector (UFLC-DAD), to simultaneously determine ten

antibiotics in honey and for studying their degradation kinetics.

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J. Braz. Chem. Soc.viii

1563 A Water Soluble Naphthalimide-Based Chemosensor for Fluorescent Detection CN- in Pure Water and Its Application in Practical SamplesLi Wang, Wen-Ting Li, Wen-Juan Qu, Yan-Qing Fan, Hong Yao, Qi Lin, Tai-Bao Wei and You-Ming Zhang

Graphical AbstractA water soluble fluorescent chemosensor (DA) was successfully

synthesized. It could fluorescent detect CN- with high selectivity and sensitivity in pure water via an intramolecular charge transfer to twisted

intramolecular charge transfer (ICT-TICT) state change mechanism.

1570 Fit-for-Purpose ICP-MS Procedure Supporting Brazilian Regulations on Inorganic Constituents in Fresh and Saline WatersFernanda C. Pinheiro, Rodolfo Lorençatto, Ariane I. Barros, Clarice D. B. Amaral and Joaquim A. Nóbrega

Graphical AbstractDetermination of 25 elements in fresh and sea water by inductively

coupled plasma mass spectrometry (ICP-MS) in order to support four Brazilian regulations. High matrix introduction (HMI) system allowed sea

water analysis with only 2-fold dilution.

1551 Multiple Spectroscopic and Theoretical Approaches to Study the Interaction between HSA and the Antiparasitic Drugs: Benznidazole, Metronidazole, Nifurtimox and MegazolOtávio A. Chaves, Romulo C. Ferreira, Lorrayne S. da Silva, Bruna C. E. de Souza, Dari Cesarin-Sobrinho, José Carlos Netto-Ferreira, Carlos M. R. Sant’Anna and Aurélio B. B. Ferreira

Graphical AbstractBenznidazole (BZL), metronidazole (MTZ), nifurtimox (NFX) and megazol (MZ) can be carried in the human bloodstream by human serum albumin

(HSA). NFX showed differences in the thermodynamic parameters; the presence of the 1,3,4-thiadiazole group in the MZ structure results in

better interaction with HSA.

1579 Mercury Biodistribution in Rats after Chronic Exposure to Mercury ChlorideMariana Z. G. Fornazier, Tatiani B. Nascimento, Vinicius B. Marques, Tatiana D. Saint’Pierre, Dalton Vassalo, Geisamanda P. Brandão, Leonardo dos Santos and Maria T. W. D. Carneiro

Graphical AbstractIn this work we evaluated the mercury biodistribution after different doses of HgCl2. Mercury was deposited preferentially in some tissues

while the blood levels remained practically constant. Therefore, it is suggested that blood mercury monitoring is relevant only when the

tissues turn saturated.

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Short Reports

ixVol. 29, No. 7, 2018

1585 Applying Different Sample Treatment Strategies for Evaluating Phosphorus Distribution in Orange JuiceMaria F. C. da Silva Neta, Ana C. F. de Lyra, Sarah A. R. Soares, Josué C. C. Santos and Daniela S. Anunciação

Graphical AbstractEstimation of phosphorus distribution in orange juice by different sample treatment strategies including fractioning in function of its particle size

and charge.