JBCS

17:08, Sat May 10

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Recent Papers




Full Paper J. Braz. Chem. Soc. 2025

Dual Esterase and Protease Activities of Bacillus subtilis TIM27 Subtilisin E and Biosurfactant for Advanced Laundry Detergents

Francisco J. Araujo ; Denise C. Hissa; Celso S. Nagano; Luciana R. B. Gonçalves; Vânia M. M. Melo

Bacillus subtilis TIM27, isolated from mangrove sediments, produced the BiosT27 biosurfactant and the ProT27 subtilisin, exhibiting protease and esterase activities. When tested together as detergent additives, they demonstrated excellent stain removal performance.

https://dx.doi.org/10.21577/0103-5053.20250077

Published online: May 7, 2025.

 

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J. Braz. Chem. Soc. 2025

Highly Efficient Honeycomb Hypocrystalline V-P-C Catalysts for Sustainable Production of Acrylic Acid via Glycerol Dehydration-Oxidation

Xiaobing Zhao; Weichen Wang; Jun Liu ; Meng Lian; Youjun Yan ; Guofu Huang; Yongwei Li; Xinzhen Feng

A highly efficient hypocrystalline V-P-C catalyst with a porous honeycomb structure is utilized for the continuous production of acrylic acid through glycerol dehydration.

https://dx.doi.org/10.21577/0103-5053.20250076

Published online: May 5, 2025.

 

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Total access: 62


J. Braz. Chem. Soc. 2025

Prismatic Ag Nanoplatelets as Efficient Dopants in Heterogeneous Photocatalysis

Rômulo P. de Almeida; Sara R. S. Peçanha; Luanda A. do Nascimento; Daniela F. Hermínio; Lêda Cristina da Silva ;
Ana Cláudia V. de Araújo; Ivoneide C. L. Barros; Beate S. Santos

ZnO and Ni-Al-Oxide associated with Ag prismatic nanoplatelets as efficient materials for the photocatalytic degradation of Remazol Black 5 and Methylene Blue.

https://dx.doi.org/10.21577/0103-5053.20250075

Published online: April 30, 2025.

 

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Total access: 68


Review J. Braz. Chem. Soc. 2025

Incorporation of Natural Antioxidants into Biodegradable Food Packaging: Enhancing Food Quality and Shelf Life

Andressa Rafaella S. Bruni ; Eloize S. Alves; Talita Aparecida F. Campos; Lívia C. Carvalho; Oscar O. Santos Júnior

A review of the functionalities of natural antioxidants with sustainable food packaging.

https://dx.doi.org/10.21577/0103-5053.20250074

Published online: April 29, 2025.

 

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Full Paper J. Braz. Chem. Soc. 2025

Study of Atmospheric Degradation in a Semi-Arid Climate of Pure Poly(butylene adipate-co-terephthalate) Films and those Added with Orange Oil Using Conventional and Machine Learning Methods

Gabriel B. L. Vitorino; Jackson R. S. Silva; Carlos A. de Souza; Amanda C. O. D. Barros; Ivo D. L. Silva; Glória M. Vinhas;
Adriano N. Simões; Giselle B. Bezerra; José F. Q. Pereira ; Andréa M. S. S. Brito

Representative process of atmospheric degradation study in a semiarid climate of pure poly (butylene adipate-co-terephthalate) films and those with orange oil additives using conventional and machine learning methods.

https://dx.doi.org/10.21577/0103-5053.20250072

Published online: April 28, 2025.

 

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J. Braz. Chem. Soc. 2025

Study of Phenol Electro, Photo, and Photo-Electro-Oxidation Using DSA® Electrode and UV Radiation

Marcelo C. Costa; Adeildo Junior de Oliveira; João Paulo T. S. Santos; Vinicius Del Colle

Phenol degradation was studied by advanced oxidative processes using different approaches and the maxima efficiency obtained was 99% after 120 min.

https://dx.doi.org/10.21577/0103-5053.20250072

Published online: April 25, 2025.

 

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J. Braz. Chem. Soc. 2025

How Could Perform a Predictive Model Created Using the Heterogeneous Chemical Space of Compounds against Trypanosoma cruzi?

João L. Baldim ; Welton Rosa; Thais A. C. Silva; Daiane D. Ferreira; Andre Gustavo Tempone; Daniela Aparecida C. de Paula ; Marisi G. Soares; João Henrique G. Lago

From chemical compounds to predicting the antitrypanosomal activity of new candidates against Trypanosoma cruzi trypomastigotes.

https://dx.doi.org/10.21577/0103-5053.20250071

Published online: April 24, 2025.

 

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J. Braz. Chem. Soc. 2025

Machine Learning Models for the Identification of Natural Products with Anti-Schistosomiasis Activity

Rafaela M. de Angelo; Vinícius G. Maltarollo; João Henrique G. Lago; Kathia Maria Honorio

Machine learning models were used to predict the biological activity of natural products against Schistosoma mansoni. Virtual screening identified 14 promising compounds, which were further analyzed for absorption, distribution, metabolism, excretion and toxicity (ADMET) properties.

https://dx.doi.org/10.21577/0103-5053.20250070

Published online: April 24, 2025.

 

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J. Braz. Chem. Soc. 2025

Green Solvent Engineering towards Environmentally Friendly Perovskite Solar Cells

Bárbara S. Rodrigues ; Natalia G. Rosa; André S. Polo

This paper advances sustainability by introducing an eco-friendly solvent for perovskite solar cell fabrication, reducing its environmental impact.

https://dx.doi.org/10.21577/0103-5053.20250069

Published online: April 23, 2025.

 

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Vídeo 1 Vídeo 2 Vídeo 3

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Review J. Braz. Chem. Soc. 2025

Mesoporous Carbon-Based Materials Obtained from Biomass and Their Application in the Adsorption of Contaminants: A Review

Paula S. Pinto ; Rayane C. F. Silva; Rubens L. de Freitas Filho ; Luisa O. Santos ; Sarah D. Pereira ; Ana Paula C. Teixeira

Mesoporous carbon-based materials from biomass can be produced through various synthetic methods and have diverse environmental applications.

https://dx.doi.org/10.21577/0103-5053.20250068

Published online: April 16, 2025.

 

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J. Braz. Chem. Soc. 2025

Recent Advances in Natural Language Processing in Chemistry and Materials Science

Ronaldo Cristiano Prati

This work paper the applications of Natural Language Processing (NLP) and Large Language Models (LLMs) in chemistry and materials science, highlighting their role in chemical entity recognition, reaction prediction, materials discovery, and literature analysis.

https://dx.doi.org/10.21577/0103-5053.20250067

Published online: April 15, 2025.

 

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Full Paper J. Braz. Chem. Soc. 2025

Nonwoven Polypropylene Coated Poly(caprolactone) and Poly(1-vinylpyrrolidone-co-vinyl acetate) Electrospun Membranes for Improved Filtration Performance

Ariane R. S. Rossin; Arthur R. S. Kammler; Marlize F. Barbosa; Mônica L. Aguiar; Gabriela B. Medeiros; Eduardo Radovanovic;
Wilker Caetano; Douglas C. Dragunski

Development of a photodynamic inactivation-enhanced air filtration system using nonwoven polypropylene coated with electrospun nanofibers.

https://dx.doi.org/10.21577/0103-5053.20250066

Published online: April 14, 2025.

 

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Review J. Braz. Chem. Soc. 2025

Advances in Stir Bar Sorptive Extraction: A Systematic Review of Environmental Applications

Ellen Jessica M. P. Campos ; Carin von Mühlen

The evolution of environmental analysis using stir bar sorptive extraction (SBSE) highlights its growing applications in detecting environmental contaminants. Recent advancements emphasize its use in analytical chemistry, particularly with gas chromatography, for enhanced sensitivity and precision. Current research reviews the latest applications and discusses present capabilities while forecasting future trends, such as the development of advanced sorptive materials and integration with innovative analytical platforms, paving the way for more sustainable and efficient environmental monitoring solutions.

https://dx.doi.org/10.21577/0103-5053.20250065

Published online: April 11, 2025.

 

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Full Paper J. Braz. Chem. Soc. 2025

Recycling of Solid and Electronic Waste for the Synthesis of CoFe2O4/γ-Fe2O3@SiO2/NaAlSi3O8 and Its Application as a Photocatalyst and Pseudocapacitor

Mayra N. Moura ; Jenifer R. Almeida ; Luma B. Magnago ; Ana C. S. Campos ; Edson L. D. Coelho ; Talita M. de Oliveira; Tainara R. Neves ; Sandra A. D. Ferreira ; Fabielle C. Marques ; Maria F. F. Lelis ; Marcos B. J. G. Freitas

Mixed oxide synthesis from the recycling of notebook batteries and abrasive sludge for application in photocatalysis and pseudocapacitor.

https://dx.doi.org/10.21577/0103-5053.20250064

Published online: April 11, 2025.

 

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J. Braz. Chem. Soc. 2025

QSAR-Lit: A No-Code Platform for Predictive QSAR Model Development - From Data Curation to Virtual Screening

Igor H. Sanches; Francisco L. Feitosa; Jade M. Lemos; Sabrina Silva-Mendonça; Ester Souza; Victoria F. Cabral; José T. Moreira-Filho; Henric Gil; Bruno J. Neves; Rodolpho C. Braga; Joyce V. V. B. Borba; Carolina H. Andrade

The figure illustrates the core components of quantitative structure-activity relationship (QSAR)-Lit, a platform designed to streamline the QSAR modeling process. It encompasses data curation, descriptor calculation, machine learning, and virtual screening, enabling seamless and efficient analysis for drug discovery applications.

https://dx.doi.org/10.21577/0103-5053.20250063

Published online: April 11, 2025.

 

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J. Braz. Chem. Soc. 2025

Evaluation of the Immunomodulatory Potential of Rhodium(III) Complexes with Cyclodextrins

Paloma E. Carvalho; Maiara R. Salvador; Bárbara G. R. Fernandes; Cleonice A. Souza; Maria A. G. Carneiro; Roberta M. Cachuba; Bolivar R. Amaro; Alan R. Oliveira; Caio C. S. Alves; Alessandra P. Carli; Jeferson G. da Silva; Ângelo M. L. Denadai ;
Sandra B. R. Castro

Synthesis, characterization, and evaluation of the immunomodulatory and anti-inflammatory activity of RhCl3, RhIII/beta cyclodextrin (βCD) and RhIII/hydroxypropyl-beta-cyclodextrin (HPβCD).

https://dx.doi.org/10.21577/0103-5053.20250062

Published online: April 9, 2025.

 

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J. Braz. Chem. Soc. 2025

Chemotaxonomic Analysis of Diterpenes in Four Euphorbiaceae Genera: A Path to New Cytotoxic Agents

Thalisson A. de Souza ; Alan F. Alves ; Nikole D. T. Lira ; Samuel P. Cibulski ; Luiz H. A. Pereira ; Lucas S. Abreu ;
Josean F. Tavares ; Marcus T. Scotti ; Marcelo S. da Silva

The present work describes the use of chemotaxonomy to identify chemical patterns of diterpenes along four Euphorbiaceae genera and it may guide future research in systematics, phytochemistry, and pharmacology fields.

https://dx.doi.org/10.21577/0103-5053.20250061

Published online: April 9, 2025.

 

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J. Braz. Chem. Soc. 2025

Isoamyl Alcohol and Isobutanol Production from Sugarcane Molasses Fermentation at a Microdistillery: pH, Supplementation, and Refrigeration Effects

Renan A. dos Santos ; Yeda M. B. de Almeida ; Samara A. C. Andrade ; Celso S. Caldas; Johnnatan D. de Freitas;
Clara A. C. B. Costa

This study investigates the effects of pH, ammonium sulfate supplementation, and refrigeration on higher alcohols production in sugarcane molasses at a microdistillery scale, highlighting their impact on isoamyl alcohol production (A), isobutanol production (B), and the A/B ratio.

https://dx.doi.org/10.21577/0103-5053.20250058

Published online: April 7, 2025.

 

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J. Braz. Chem. Soc. 2025

Synthesis, Biological Evaluation and Principal Component Analysis of Arylidene Analogues of Barbituric Acid Obtained via Knoevenagel Condensation

Bruce S. Cardoso; Juliana G. M. Lima; Luciano Ribeiro; José R. Corrêa; Luciana M. Ramos

We report the synthesis of 5-arylidene barbituric acids under optimized conditions by condensation reaction between aromatic aldehydes and barbituric acid using ionic liquid catalyst. The arylidene barbiturates were tested for antimicrobial activity using two bacteria. Quantum chemical calculations were performed using the DFT/M062X/6-311++G(d,p) method to optimize the structure and principal component analysis indicated bioactivity.

https://dx.doi.org/10.21577/0103-5053.20250057

Published online: April 7, 2025.

 

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Total access: 143


J. Braz. Chem. Soc. 2025

Antimicrobial Biocomposites Based on Regenerated Cellulose Sponge/Silver Nanoparticles Obtained by Friendly-Environmental Method as a Promising Material for Tissue Engineering

Thais R. Bombarda ; Marina L. Fontes ; Rafael Sábio; Andréia Meneguin; Amanda Surur; Carla Raquel Fontana; Wilton Lustri;
Nathália Fregonezi; Flávia Nogueira; Hernane S. Barud

The synthesis of regenerated cellulose sponge with silver nanoparticles (RCS@AgNPs) biocomposites via a hydrothermal method demonstrated cytocompatibility with fibroblasts, absence of mutagenicity, and antimicrobial activity against both Gram-positive and Gram-negative bacteria.

https://dx.doi.org/10.21577/0103-5053.20250056

Published online: April 7, 2025.

 

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Total access: 177


J. Braz. Chem. Soc. 2025

Characterization and Source Identification of Toxic Elements in PM10 and Associated Health Risks in Educational Centers of an Industrial and Urban Area in Ilo, Peru

Leonel Paccosonco-Sucapuca ; José Valeriano-Zapana ; Rodolfo Sanchez-Valencia ; Alex H. De La Cruz ;
Daniel Alvarez-Tolentino ; Roger Aguilar-Rojas ; Daniel Susanibar-Sandoval

Sources of toxic elements in particulate matter (PM10) and associated risks in educational centers.

https://dx.doi.org/10.21577/0103-5053.20250055

Published online: April 1, 2025.

 

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J. Braz. Chem. Soc. 2025

Quantum Active Learning for Structural Determination of Doped Nanoparticles - A Case Study of 4Al@Si11

Maicon Pierre Lourenço ; Mosayeb Naseri; Lizandra Barrios Herrera; Hadi Zadeh-Haghighi ; Daya Gaur; Christoph Simon;
Dennis R. Salahub

A quantum active learning method (QAL) for automatic structural determination of doped materials has been developed and implemented in the QMLMaterial software. QAL uses quantum circuits for data encoding to create quantum machine learning models on-the-fly.

https://dx.doi.org/10.21577/0103-5053.20250054

Published online: March 31, 2025.

 

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Total access: 201


J. Braz. Chem. Soc. 2025

Design, Synthesis and Antitumor Activity Evaluation of Novel Ergosterol Peroxide Derivatives Based on Carbamate and Urea/Thiourea Dual Pharmacophores

Tianci Xu; Zhiguo Zhang; Siqi Deng; Xiaohui Du; Chunhua Xie; Hongling Li; Ming Bu

Design and synthesis of novel ergosterol peroxide derivatives as apoptotic inducers through mitochondria-related pathways.

https://dx.doi.org/10.21577/0103-5053.20250053

Published online: March 27, 2025.

 

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Total access: 188


J. Braz. Chem. Soc. 2025

Use of Polyvinyl Alcohol Electrospun Nonwovens Containing Polyamidoamine Dendrimers to Improve the Solubility of Ibuprofen

Leandro C. da Silva; Renata Menger; Gabriel N. Fraga; Ariane Regina S. Rossin; Douglas C. Dragunski ; Renato Eising

Electrospun polyvinyl alcohol (PVA) nanofibrous mats with poly(amidoamine) (PAMAM) dendrimers and ibuprofen were developed and characterized. The nanofibrous mats demonstrated controlled drug release, which indicates their potential for advanced drug delivery applications.

https://dx.doi.org/10.21577/0103-5053.20250052

Published online: March 27, 2025.

 

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Total access: 209


J. Braz. Chem. Soc. 2025

Discovery of a Potential Benzimidazole-Derived Cruzain Inhibitor for Chagas Disease: Virtual Screening, ADMET Analysis, Molecular Dynamics and Binding Energy Calculations

Ana Beatriz S. Barbosa; Karen Karla F. de Sousa; Alessandra M. Balieiro; José Rogério A. Silva ; Fábio Alberto de Molfetta

Benzimidazole derivatives were identified as potential cruzain (Cz) inhibitors through molecular modelling.

https://dx.doi.org/10.21577/0103-5053.20250051

Published online: March 26, 2025.

 

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Total access: 230


J. Braz. Chem. Soc. 2025

Assessing Emissions of Biogenic Volatile Organic Compounds and Their Correlation with Abiotic Factors in an Atlantic Forest Reserve Using Supervised Learning Methods

Ana Paula S. Figueiredo; Junio R. Botelho; Marcia Helena C. Nascimento ; Maria Cristina Canela ; Royston Goodacre;
Paulo R. Filgueiras; Murilo O. Souza

This study employs supervised learning methods, including Partial Least Squares Discriminant Analysis (PLS-DA) with bootstrap resampling and Support Vector Machine (SVM) ensemble, to analyze biogenic volatile organic compounds (BVOCs) emissions in the Atlantic Forest, achieving high classification accuracy.

https://dx.doi.org/10.21577/0103-5053.20250050

Published online: March 25, 2025.

 

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Total access: 252


J. Braz. Chem. Soc. 2025

Fast Micro-Pyrolysis of Myristic Acid in the Presence of Fresh and Equilibrium FCC-Type Catalysts

Noyala S. C. Fonseca; Alan S. dos Santos; Yiu Lau Lam; Luís A. M. Pontes; Roger T. F. Fréty ; Emerson A. Sales

A model molecule tetradecanoic (myristic) acid was pyrolyzed under inert atmosphere in the presence of fresh and equilibrium Fluidized Catalytic Cracking (FCC) catalysts, containing two different levels of rare earth. Deoxygenated molecules were produced, potential precursors for green gasoline, kerosene and diesel production.

https://dx.doi.org/10.21577/0103-5053.20250049

Published online: March 24, 2025.

 

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J. Braz. Chem. Soc. 2025

Silver-dichloroquinoline Complexes: Synthesis, Structure and Antitubercular Properties

Kaíque A. D'Oliveira; Nícolas Glanzmann; Adilson D. da Silva; Carlos E. T. Bruzeguini; Marcos A. Ribeiro; Christian S. C. Canales;
Cesar A. Roque-Borda ; Fernando R. Pavan; Pedro P. Corbi; Norberto Masciocchi; Alexandre Cuin

Silver-dichloroquinoline complexes have been prepared and their spectroscopic, structural and mycobactericidal properties against Mycobacterium tuberculosis H37Rv (ATCC 27294) have been determined.

https://dx.doi.org/10.21577/0103-5053.20250048

Published online: March 21, 2025.

 

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Total access: 223


J. Braz. Chem. Soc. 2025

In silico Exploration of COX-1 Inhibition: A Pharmacophore-Driven Strategy Coupled with Molecular Docking, ADMET Profiling, and MD Simulations

Abdullah R. Alanzi ; Bayan A. Alhaidhal; Raghad M. Aloatibi

A chemical feature-based pharmacophore model for cyclooxygenase-1 (COX-1) was developed to virtually screen nine commercial databases, yielding 807 potential hits. Following molecular docking, compounds with binding affinities between ‒11.27 and
‒10.47 kcal mol-1 were identified, and four were selected for further analysis through molecular dynamics (MD) simulations, indicating their potential as lead compounds to modulate COX-1 activity in neuroinflammation.

https://dx.doi.org/10.21577/0103-5053.20250047

Published online: March 20, 2025.

 

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Total access: 154


J. Braz. Chem. Soc. 2025

Nutritional and Industrial Potential of Fatty Acids from Cagaita (Eugenia dysenterica DC) and Mamacadela (Brosimum gaudichaudii Trécul) in the Brazilian Cerrado

Jaqueline F. Silva; Luciana A. da Silva; Eloize S. Alves; Carmen T. Guedes; Patrícia M. de Souza; Suelen S. dos Santos ;
Jesui V. Visentainer; Grasiele S. Madrona; Diogo F. Rossoni; Mônica R. S. Scapim

Exploring the native fruits of Brazil, cagaita and mamacadela, to uncover their potential for diverse applications.

https://dx.doi.org/10.21577/0103-5053.20250046

Published online: March 20, 2025.

 

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Total access: 170


J. Braz. Chem. Soc. 2025

Synthesis and Characterization of Poly(styrene-co-divinylbenzene) Microspheres with Polystyrene Brushes Containing Trimercaptotriazine Obtained from Surface Initiation with Bromoacetyl and Chloromethyl Groups

Henrique A. Cunha; Italo R. S. Vieira; Sabrina S. Teixeira; Daniela L. Martins; Marcos A. S. Costa

Novel functionalized microspheres with trimercaptotriazine (TMT) groups based on poly(styrene-co-divinylbenzene) (PS-DVB), with and without polystyrene brushes, were synthesized, characterized, and compared for TMT group content. The surface-initiated atom transfer radical polymerization (SI-ATRP) efficiency was compared under different surface initiations.

https://dx.doi.org/10.21577/0103-5053.20250045

Published online: March 18, 2025.

 

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Total access: 196


J. Braz. Chem. Soc. 2025

Pilot Study on Adulteration in Extra Virgin Olive Oil: A Multiblock Approach to Relate Gas Chromatography, Digital Imaging, and Spectroscopy

Marcela S. Zangirolami ; Alisson L. Figueiredo; Patrícia D. S. Santos; Paulo Henrique Março; Oscar O. Santos

An analysis of the relationship between fatty acids, chlorophyll, and RGB (red, blue, green) channels to identify the adulteration of extra virgin olive oil with soybean oil.

https://dx.doi.org/10.21577/0103-5053.20250044

Published online: March 14, 2025.

 

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Total access: 238


J. Braz. Chem. Soc. 2025

Machine Learning to Treat Data for the Design and Improvement of Electrochemical Sensors: Application for a Cancer Biomarker

Gisela Ibáñez Redín; Daniel C. Braz; Débora Gonçalves; Osvaldo N. Oliveira Jr.

Full voltammogram analysis through machine learning for enhanced detection in electrochemical immunosensors.

https://dx.doi.org/10.21577/0103-5053.20250043

Published online: March 14, 2025.

 

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Total access: 237


J. Braz. Chem. Soc. 2025

Machine Learning Prediction of the Most Intense Peak of the Absorption Spectra of Organic Molecules

Rubens C. Souza ; Julio C. Duarte ; Ronaldo R. Goldschmidt ; Itamar Borges Jr.

Molecules from the QM-symex database are converted to SMILES (simplified molecular input line entry system) and stored in a new QM-symex-modif dataset with their target properties. The data is processed and used in machine learning models to develop predictive models for photophysical properties.

https://dx.doi.org/10.21577/0103-5053.20250037

Published online: March 7, 2025.

 

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Total access: 281


J. Braz. Chem. Soc. 2025

Discrimination between COVID-19 Positive and Negative Blood Sera Using an Unmodified Disposable Impedimetric Sensor and Multivariate Analysis

Ingrid G. B. L. Cruz; Flávia R. P. Sales; Wallace D. Fragoso ; Lúcio R. C. Castellano; Fabyan E. L. Beltrão; Talita N. Cardoso;
Maísa S. de Oliveira; Sherlan G. Lemos

The blood composition imbalance following coronavirus disease (COVID-19) causes a systematic change in impedance, which can be modelled by multivariate analysis.

https://dx.doi.org/10.21577/0103-5053.20250029

Published online: February 14, 2025.

 

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Total access: 377


J. Braz. Chem. Soc. 2025

Computational Modeling and Biological Evaluation of Benzophenone Derivatives as Antileishmanial Agents

Bárbara F. Farias ; Miller S. Ferreira ; Daniel O. Miranda ; Tayná R. Nunes; Natália F. Pereira; Patrícia F. Espuri ;
Jaqueline P. Januario ; Fábio A. Colombo ; Marcos J. Marques ; João L. B. Zanin ; Marisi G. Soares ; Thiago B. de Souza ; Diogo T. Carvalho ; Daniela A. Chagas-Paula ; Danielle F. Dias

Application of machine learning and computational tools to predict antileishmanial activity, emphasizing the synergy of computational and experimental methods in developing novel therapeutic agents.

https://dx.doi.org/10.21577/0103-5053.20250004

Published online: February 14, 2025.

 

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Total access: 385


J. Braz. Chem. Soc. 2025

Drug Repurposing for Trypanosomiasis: Using Machine Learning Models and Polypharmacology to Identify Multitarget Candidates

Karime Zeraik A. Domingues; Alexandre de F. Cobre; Mariana M. Fachi; Raul Edison L. Lazo; Luana M. Ferreira;
Roberto Pontarolo

This study utilizes Quantitative Structure-Activity Relationship (QSAR)-based machine learning models, validated with bioactivity data median inhibitory concentration (IC50) of compounds against Trypanosoma brucei and Trypanosoma cruzi, for screening Food and Drug Administration (FDA)-approved compounds as candidates for repurposing in the treatment of both trypanosomiases.

https://dx.doi.org/10.21577/0103-5053.20250028

Published online: February 13, 2025.

 

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J. Braz. Chem. Soc. 2025

Deep Reinforcement Learning and Structure-Based Approaches in the de novo Design of a New Potential Inhibitor of F13 Protein from Monkeypox Virus

Edilson B. Alencar Filho ; Rosalvo F. Oliveira Neto; Vanessa C. Santos; Allysson L. S. Ferreira

De novo design of a new lead compound with potential inhibitory effect on monkeypox virus F13 protein (VP37) by deep reinforcement learning and structure-based drug design.

https://dx.doi.org/10.21577/0103-5053.20250022

Published online: February 6, 2025.

 

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J. Braz. Chem. Soc. 2025

Computational Investigations on Inhibitors of Mycobacterium tuberculosis Shikimate Kinase: Machine Learning, Docking, Molecular Dynamics and Free Energy Calculations

Anderson J. A. B. dos Santos; Paulo A. Netz

Machine learning combined with virtual screening has enabled the discovery of a significant variety of molecules exhibiting high affinity with shikimate kinase. Subsequent evaluation through molecular dynamics and free energy calculations has facilitated the identification of potential inhibitor candidates.

https://dx.doi.org/10.21577/0103-5053.20250016

Published online: January 31, 2025.

 

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Short Report J. Braz. Chem. Soc. 2024

Effect of the Alkyl Side Chain of Antitrypanosomal Cinnamate, p-Coumarate, and Ferulate n-Alkyl Esters Using Multivariate Analysis and Computer-Aided Drug Design

Matheus L. Silva; João L. Baldim; Thais A. Costa-Silva; Maiara Amaral; Maiara M. Romanelli; Erica V. C. Levatti; Andre G. Tempone; João Henrique G. Lago

Machine learning and multivariate statistical analyses identified molecular features correlated with biological activity of phenylpropanoid against Trypanosoma cruzi.

https://dx.doi.org/10.21577/0103-5053.20240203

Published online: October 28, 2024.

 

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Online version ISSN 1678-4790 Printed version ISSN 0103-5053
Journal of the Brazilian Chemical Society
JBCS Editorial and Publishing Office
University of Campinas - UNICAMP
13083-970 Campinas-SP, Brazil

Free access

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