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Frontiers Section Editor (Bioinformatics and Biophysics) for the Current Drug Targets ISSN: 1873-5592

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Section Editor (Bioinformatics in Drug Design and Discovery) for the Current Medicinal Chemistry ISSN: 1875-533X

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Section Editor (Combinatorial/Medicinal Chemistry) for the Combinatorial Chemistry & High Throughput Screening ISSN: 1875-5402

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Member of the Editorial Board for the Current Bioinformatics ISSN: 2212-392X (Online) ISSN: 1574-8936 (Print)

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Member of the Editorial Board for the Organic & Medicinal Chemistry International Journal ISSN: 2474-7610

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Section Editor in Chief (Bioinformatics) for Bioengineering International. ISSN 2668-7119

 

Research

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Protein-Ligand Interacions

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Molecular Docking

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Bioinspired Computing

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Computational Systems Biology

 

Recent Publications

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da Silva AD et al. J Comput Chem. 2020; 41(1): 69-73.

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Volkart PA et al. Curr Drug Targets. 2019;20(7):716-726

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Russo S, De Azevedo WF. Curr Med Chem 2019. 26(10):1908-1919

Drug Discovery for SARS-CoV-2

Prof. Walter F. de Azevedo, Jr., PhD  

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Title: Overview

 

In this course, we will how to use computational methods to search for potential inhibitors of protein targets identified in SARS-CoV-2. During the course, we will see computational approaches to address protein-ligand interactions. We will present tutorials that show how to carry out molecular docking simulations, homology modeling, molecular dynamics studies, and machine-learning modeling. We will apply all these techniques to protein targets for which the three-dimensional structures are available or at least are possible to model.

Keywords: Docking; Drug design; Ligand; Protein targets; SARS-CoV-2; Covid-19.

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Current Medicinal Chemistry

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Here, we have the course Drug Discovery for SARS-CoV-2. This course focuses on protein structures and their interactions with drugs. The main technique used to study protein-ligand interactions is the protein crystallography as described in this video on the right. 

Prof. Walter F. de Azevedo Jr., PhD.

Crystallization of protein in a microgravity environment (video in Portuguese). Experiments carried out on the Discovery space shuttle STS-95 on October 29, 1998.

Video about protein crystallography (Dr. José Henrique Pereira, Molecular Biophysics & Integrated Bioimaging, LBNL, Berkeley, CA, USA).

Pereira JH, de Oliveira JS, Canduri F, Dias MV, Palma MS, Basso LA, Santos DS, de Azevedo WF Jr. Structure of shikimate kinase from Mycobacterium tuberculosis reveals the binding of shikimic acid. Acta Crystallogr D Biol Crystallogr. 2004; 60(Pt 12 Pt 2): 2310-9.

PubMed  PDB