Search Results - "Fontes Ferreira da Cunha, Elaine"

Molecular Modelling of Potential Candidates for the Treatment of Depression by Silva, Daniela Rodrigues, Barigye, Stephen J., Santos‐Garcia, Letícia, Fontes Ferreira da Cunha, Elaine

“…A lot of research initiatives in the last decades have been focused on the search of new strategies to treat depression. However, despite the availability of…”
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Multi‐objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors by Cardoso Gajo, Giovanna, Rodrigues Silva, Daniela, Barigye, Stephen J., da Cunha, Elaine Fontes Ferreira

“…Despite recent advances in Computer Aided Drug Discovery and High Throughput Screening, the attrition rates of drug candidates continue to be high,…”
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Quantitative Structure-Activity Relationship Studies for Potential Rho-Associated Protein Kinase Inhibitors by Ramalho, Teodorico C., Assis, Letícia Cristina, Assis, Tamiris M., Gajo, Giovanna Cardoso, da Cunha, Elaine F. F.

“…A series of pyridylthiazole derivatives developed by Lawrence et al. as Rho-associated protein kinase inhibitors were subjected to four-dimensional…”
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Theoretical Studies Aimed at Finding FLT3 Inhibitors and a Promising Compound and Molecular Pattern with Dual Aurora B/FLT3 Activity by Fernandes, Ítalo Antônio, Braga Resende, Déborah, Ramalho, Teodorico Castro, Kuca, Kamil, da Cunha, Elaine Fontes Ferreira

“…FLT3 and dual Aurora B/FLT3 inhibitors have shown relevance in the search for promising new anticancer compounds, mainly for acute myeloid leukemia (AML). This…”
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Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective by de Jesus, João Paulo Almirão, Assis, Letícia Cristina, de Castro, Alexandre Alves, da Cunha, Elaine Fontes Ferreira, Nepovimova, Eugenie, Kuca, Kamil, de Castro Ramalho, Teodorico, de Almeida La Porta, Felipe

“…Understanding the effects of metabolism on the rational design of novel and more effective drugs is still a considerable challenge. To the best of our…”
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Inhibition of α‐Glycosidase by Lippia dulcis Trevir. (Verbenaceae) Preparations, Quantification of Verbascoside, and Study of Its Molecular Docking by Ritter Ruas, Natalia, Carvalho Pereira, Aline, Lopes Silva Pereira, Luciana, Mesquita Germano, Carolina, Fontes Ferreira da Cunha, Elaine, Alves de Carvalho, Alexandre, Alves Lameira, Osmar, Eduardo Brasil Pereira Pinto, José, Kelly Vilela Bertolucci, Suzan

“…This study aimed to quantify verbascoside (VEB), perform molecular docking studies of VEB with the α‐glucosidase (GL) of Bacillus stearothermophilus, and…”
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QSAR Study of N -Myristoyltransferase Inhibitors of Antimalarial Agents by Santos-Garcia, Letícia, de Mecenas Filho, Marco Antônio, Musilek, Kamil, Kuca, Kamil, Ramalho, Teodorico Castro, da Cunha, Elaine Fontes Ferreira

“…Malaria is a disease caused by protozoan parasites of the genus that affects millions of people worldwide. In recent years there have been parasite resistances…”
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Mitochondriotropic action and DNA protection: Interactions between phenolic acids and enzymes by Abreu, Tatiane Silva, Braga, Mariana Aparecida, Simão, Anderson Assaid, Trento, Marcus Vinicius Cardoso, Eleutério, Mateus Willian de Faria, Silva Pereira, Luciana Lopes, Cunha, Elaine Fontes Ferreira, Marcussi, Silvana

“…The protective action of caffeic (CA) and syringic (SA) acids on the genotoxicity exercised by snake venoms was investigated in this study. Molecular…”
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Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane C–H bond activation by Silva, Telles Cardoso, de Almeida, Katia Júlia, dos Santos Pires, Maíra, de Castro, Alexandre Alves, Gonçalves, Mateus Aquino, da Cunha, Elaine Fontes Ferreira, Ramalho, Teodorico Castro

“…In the present work, a detailed theoretical investigation using B3LYP, CCSD(T) and ZORA-B3LYP calculations has been performed in order to investigate…”
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Application of 4D-QSAR studies to a series of raloxifene analogs and design of potential selective estrogen receptor modulators by Sodero, Ana Carolina Rennó, Romeiro, Nelilma Correia, da Cunha, Elaine Fontes Ferreira, de Oliveira Magalhaães, Uiaran, de Alencastro, Ricardo Bicca, Rodrigues, Carlos Rangel, Cabral, Lúcio Mendes, Castro, Helena Carla, Albuquerque, Magaly Girão

“…Four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis was applied on a series of 54 2-arylbenzothiophene derivatives, synthesized by…”
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3D-QSAR CoMFA/CoMSIA models based on theoretical active conformers of HOE/BAY-793 analogs derived from HIV-1 protease inhibitor complexes by da Cunha, Elaine Fontes Ferreira, Sippl, Wolfgang, de Castro Ramalho, Teodorico, Ceva Antunes, Octavio Augusto, de Alencastro, Ricardo Bicca, Albuquerque, Magaly Girão

“…The three-dimensional quantitative structure–activity relationships (3D-QSAR) of a series of HOE/BAY-793 analogs (C 2-symmetric diol peptidomimetics),…”
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Theoretical insights into the effect of halogenated substituent on the electronic structure and spectroscopic properties of the favipiravir tautomeric forms and its implications for the treatment of COVID-19 by Assis, Letícia Cristina, de Castro, Alexandre Alves, de Jesus, João Paulo Almirão, da Cunha, Elaine Fontes Ferreira, Nepovimova, Eugenie, Krejcar, Ondrej, Kuca, Kamil, Ramalho, Teodorico Castro, La Porta, Felipe de Almeida

“…In this study, we systematically investigated the electronic structure, spectroscopic (nuclear magnetic resonance, infrared, Raman, electron ionization mass…”
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QSAR Models Guided by Molecular Dynamics Applied to Human Glucokinase Activators by de Assis, Tamiris Maria, Gajo, Giovanna Cardoso, de Assis, Letícia Cristina, Garcia, Letícia Santos, Silva, Daniela Rodrigues, Ramalho, Teodorico Castro, da Cunha, Elaine Fontes Ferreira

“…In this study, quantitative structure–activity relationship studies which make use of molecular dynamics trajectories were performed on a set of 54 glucokinase…”
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Docking studies and effects of syn-anti isomery of oximes derived from pyridine imidazol bicycled systems as potential human acetylcholinesterase reactivators by Guimarães, Ana Paula, França, Tanos Celmar Costa, Ramalho, Teodorico Castro, Rennó, Magdalena Nascimento, da Cunha, Elaine Fontes Ferreira, Matos, Karina Silvia, Mancini, Daiana Teixeira, Kuča, Kamil

“…In order to contribute to a better understanding of the mechanism of action of oximes, we evaluated the affinities of 10 new oximes, derived from…”
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Coumarin/β-Cyclodextrin Inclusion Complexes Promote Acceleration and Improvement of Wound Healing by Dutra, Flávia Viana Avelar, Francisco, Carla Santana, Carneiro Pires, Bruna, Borges, Marcella Matos Cordeiro, Torres, Ana Luiza Horta, Resende, Vivian Alexandra, Mateus, Marcella Fernandes Mano, Cipriano, Daniel Fernandes, Miguez, Flávio Bastos, Freitas, Jair Carlos Checon de, Teixeira, Jéssika Poliana, Borges, Warley de Souza, Guimarães, Luciana, da Cunha, Elaine Fontes Ferreira, Ramalho, Teodorico de Castro, Nascimento, Clebio Soares, De Sousa, Frederico Barros, Costa, Raquel Alves, Lacerda, Valdemar, Borges, Keyller Bastos

“…Coumarins have great pharmacotherapeutic potential, presenting several biological and pharmaceutical applications, like antibiotic, fungicidal,…”
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Gallic and Vanillic Acids as Promising Succinate Dehydrogenase Inhibitors and Antigenotoxic Agents by Silva de Abreu, Tatiane, Braga, Mariana Aparecida, Trento, Marcus Vinicius Cardoso, Konig, Isaac Filipe Moreira, Machado, Gustavo Henrique Andrade, Ferreira da Cunha, Elaine Fontes, Marcussi, Silvana

“…The influence of gallic and vanillic acids in the activity of succinate dehydrogenase employing in silico and in vitro analyses was evaluated. Additionally,…”
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4D-QSAR Models of HOE/BAY-793 Analogues as HIV-1 Protease Inhibitors by Fontes Ferreira da Cunha, Elaine, Albuquerque, Magaly Girão, Ceva Antunes, Octavio Augusto, Bicca de Alencastro, Ricardo

“…HIV‐1 protease is a homodimer composed of monomer subunits, each containing 99 amino acids with a single catalytic Asp residue. Four‐dimensional quantitative…”
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SAMTa - Uma nova proposta para análise computacional de dinâmicas moleculares by Carvalho, Bernardo De Assis, Ramalho, Teodorico Castro, Cunha, Elaine Fontes Ferreira da, Lago, Daniel Guimarães do

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SAMTa--A new proposal for computational analysis of molecular dynamics/SAMTa--Uma nova proposta para analise computacional de dinamicas moleculares by Carvalho, Bernardo de Assis, Ramalho, Teodorico Castro, da Cunha, Elaine Fontes Ferreira, do Lago, Daniel Guimaraes

“…This article provides an overview of the implementation of the System for Molecular Analysis of Trajectories (SAMTa, acronym in Portuguese). It addresses the…”
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SAMTa - Uma nova proposta para análise computacional de dinâmicas moleculares = SAMTa - A new proposal for computational analysis of molecular dynamics by Daniel Guimarães do Lago, Elaine Fontes Ferreira da Cunha, Teodorico Castro Ramalho, Bernardo de Assis Carvalho

“…Este artigo trata de uma síntese sobre a aplicação SAMTa (Sistema de Análise Molecular de Trajetórias). Aborda sobre a simulação de compostos moleculares,…”
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