Search Results - "de Azevedo, Walter Filgueira"

Application of Machine Learning Techniques to Predict Binding Affinity for Drug Targets: A Study of Cyclin-Dependent Kinase 2 by Bitencourt-Ferreira, Gabriela, Duarte da Silva, Amauri, Filgueira de Azevedo, Jr, Walter

“…The elucidation of the structure of cyclin-dependent kinase 2 (CDK2) made it possible to develop targeted scoring functions for virtual screening aimed to…”
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Taba: A Tool to Analyze the Binding Affinity by da Silva, Amauri Duarte, Bitencourt‐Ferreira, Gabriela, Azevedo, Walter Filgueira

“…Evaluation of ligand‐binding affinity using the atomic coordinates of a protein‐ligand complex is a challenge from the computational point of view. The…”
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SAnDReS 2.0: Development of machine-learning models to explore the scoring function space by de Azevedo, Jr, Walter Filgueira, Quiroga, Rodrigo, Villarreal, Marcos Ariel, da Silveira, Nelson José Freitas, Bitencourt-Ferreira, Gabriela, da Silva, Amauri Duarte, Veit-Acosta, Martina, Oliveira, Patricia Rufino, Tutone, Marco, Biziukova, Nadezhda, Poroikov, Vladimir, Tarasova, Olga, Baud, Stéphaine

“…Classical scoring functions may exhibit low accuracy in determining ligand binding affinity for proteins. The availability of both protein-ligand structures…”
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Understanding the Structural Basis for Inhibition of Cyclin-Dependent Kinases. New Pieces in the Molecular Puzzle by Levin, Nayara M Bernhardt, Pintro, Val Oliveira, de Avila, Mauricio Boff, de Mattos, Bruna Boldrini, De Azevedo, Jr, Walter Filgueira

“…Cyclin-dependent kinases (CDKs) comprise an important protein family for development of drugs, mostly aimed for use in treatment of cancer but there is also…”
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Application of Machine Learning Techniques for Drug Discovery by de Azevedo, Walter Filgueira

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Interaction of copper potential metallodrugs with TMPRSS2: A comparative study of docking tools and its implications on COVID-19 by Vazquez-Rodriguez, Sergio, Ramírez-Contreras, Diego, Noriega, Lisset, García-García, Amalia, Sánchez-Gaytán, Brenda L, Melendez, Francisco J, Castro, María Eugenia, de Azevedo, Jr, Walter Filgueira, González-Vergara, Enrique

“…SARS-CoV-2 is the virus responsible for the COVID-19 pandemic. For the virus to enter the host cell, its spike (S) protein binds to the ACE2 receptor, and the…”
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SAnDReS a Computational Tool for Statistical Analysis of Docking Results and Development of Scoring Functions by Xavier, Mariana Morrone, Heck, Gabriela Sehnem, Avila, Mauricio Boff de, Levin, Nayara Maria Bernhardt, Pintro, Val Oliveira, Carvalho, Nathalia Lemes, Azevedo, Walter Filgueira de

“…Docking allows to predict ligand binding to proteins, since the 3D-structure for the target is available. Several docking studies have been carried out to…”
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Advances in the Understanding of the Cannabinoid Receptor 1 - Focusing on the Inverse Agonists Interactions by Russo, Silvana, De Azevedo, Walter Filgueira

“…Cannabinoid Receptor 1 (CB1) is a membrane protein prevalent in the central nervous system, whose crystallographic structure has recently been solved. Studies…”
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Structural Basis for Inhibition of Enoyl-[Acyl Carrier Protein] Reductase (InhA) from Mycobacterium tuberculosis by de Ávila, Maurício Boff, Bitencourt-Ferreira, Gabriela, de Azevedo, Walter Filgueira

“…The enzyme trans-enoyl-[acyl carrier protein] reductase (InhA) is a central protein for the development of antitubercular drugs. This enzyme is the target for…”
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Structural basis for inhibition of cyclin-dependent kinase 9 by flavopiridol by Filgueira de Azevedo, Walter, Canduri, Fernanda, Freitas da Silveira, Nelson José

“…Flavopiridol has been shown to potently inhibit CDK1 and 2 (cyclin-dependent kinases 1 and 2) and most recently it has been found that it also inhibits CDK9…”
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Optimized Virtual Screening Workflow: Towards Target-Based Polynomial Scoring Functions for HIV-1 Protease by Pintro, Val Oliveira, de Azevedo, Walter Filgueira

“…One key step in the development of inhibitors for an enzyme is the application of computational methodologies to predict protein-ligand interactions. The…”
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The inhibition of 5-enolpyruvylshikimate-3-phosphate synthase as a model for development of novel antimicrobials by Marques, Maurício Ribeiro, Pereira, José Henrique, Oliveira, Jaim S, Basso, Luiz Augusto, de Azevedo, Jr, Walter Filgueira, Santos, Diógenes Santiago, Palma, Mário Sérgio

“…EPSP synthase (EPSPS) is an essential enzyme in the shikimate pathway, transferring the enolpyruvyl group of phosphoenolpyruvate to shikimate-3-phosphate to…”
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Identification of a new quaternary association for legume lectins by Moreno, Frederico Bruno Mendes Batista, de Oliveira, Taianá Maia, Martil, Daiana Evelin, Viçoti, Magno Massolino, Bezerra, Gustavo Arruda, Abrego, José Ramon Beltran, Cavada, Benildo Sousa, Filgueira de Azevedo, Walter

“…Lotus tetragonolobus lectin (LTA) is a fucose-specific legume lectin. Although several studies report a diverse combination of biological activities for LTA,…”
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Development of machine learning models to predict inhibition of 3‐dehydroquinate dehydratase by Ávila, Maurício Boff, Azevedo, Walter Filgueira

“…In this study, we describe the development of new machine learning models to predict inhibition of the enzyme 3‐dehydroquinate dehydratase (DHQD). This enzyme…”
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The use of biodiversity as source of new chemical entities against defined molecular targets for treatment of malaria, tuberculosis, and T-cell mediated diseases - A Review by Basso, Luiz Augusto, da Silva, Luiz Hildebrando Pereira, Fett-Neto, Arthur Germano, de Azevedo, Jr, Walter Filgueira, Moreira, Icaro de Souza, Palma, Mário Sérgio, Calixto, João Batista, Astolfi Filho, Spartaco, dos Santos, Ricardo Ribeiro, Soares, Milena Botelho Pereira, Santos, Diógenes Santiago

“…The modern approach to the development of new chemical entities against complex diseases, especially the neglected endemic diseases such as tuberculosis and…”
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Structural studies of prephenate dehydratase from Mycobacterium tuberculosis H37Rv by SAXS, ultracentrifugation, and computational analysis by Vivan, Ana Luiza, Caceres, Rafael Andrade, Beltran Abrego, Jose Ramon, Borges, Júlio César, Neto, João Ruggiero, Ramos, Carlos H.I, de Azevedo Jr, Walter Filgueira, Basso, Luiz Augusto, Santos, Diógenes Santiago

“…Tuberculosis (TB) is one of the most common infectious diseases known to man and responsible for millions of human deaths in the world. The increasing…”
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Bioinformatics tools for screening of antiparasitic drugs by de Azevedo, Jr, Walter Filgueira, Dias, Raquel, Timmers, Luis Fernando Saraiva Macedo, Pauli, Ivani, Caceres, Rafael Andrade, Soares, Milena Botelho Pereira

“…Drug development has become the Holy Grail of many structural bioinformatics groups. The explosion of information about protein structures, ligand-binding…”
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Molecular modeling and dynamics studies of purine nucleoside phosphorylase from Bacteroides fragilis by Pauli, Ivani, Macedo Timmers, Luis Fernando Saraiva, Andrade Caceres, Rafael, Augusto Basso, Luiz, Santiago Santos, Diógenes, Filgueira de Azevedo Jr, Walter

“…Purine nucleoside phosphorylase (PNP) catalyzes the reversible phosphorolysis of N -ribosidic bonds of purine nucleosides and deoxynucleosides, except…”
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Crystallographic studies on the binding of isonicotinyl-NAD adduct to wild-type and isoniazid resistant 2- trans-enoyl-ACP (CoA) reductase from Mycobacterium tuberculosis by Dias, Marcio Vinicius Bertacine, Vasconcelos, Igor Bordin, Prado, Adriane Michele Xavier, Fadel, Valmir, Basso, Luiz Augusto, de Azevedo, Walter Filgueira, Santos, Diógenes Santiago

“…The resumption of tuberculosis led to an increased need to understand the molecular mechanisms of drug action and drug resistance, which should provide…”
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Molecular modeling and dynamics studies of Shikimate Kinase from Bacillus anthracis by Pauli, Ivani, Caceres, Rafael Andrade, de Azevedo, Walter Filgueira

“…Complexes of BaSK were modeled with natural substrates in different conformational states due ligand-binding. Molecular dynamics simulations have been…”
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