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


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


Member of the Editorial Board for the PeerJ ISSN: 2167-8359


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




Protein-Ligand Interacions


Molecular Docking


Bioinspired Computing


Computational Systems Biology


Recent Publications


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


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


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

Protein-Ligand Interaction 

In the study of intermolecular interactions involving protein and ligands, we expect to gain further insights into the structural basis for the specificity of small-molecule ligands against a specific protein target (De Azevedo, 2008). Analysis of protein-ligand interaction is a central problem in the drug design. Knowledge of the key features responsible for the specificity of a ligand for a protein allows us to determine which physical-chemical parameters could be changed to improve the protein-ligand interaction (De Azevedo & Dias, 2008a). Furthermore, the development of a computational model to predict the binding affinity based on the atomic coordinates of a protein-ligand complex (De Azevedo & Dias, 2008b) opens the possibility to apply virtual screening approaches to search small-molecule databases to identify a drug candidate (De Azevedo, 2010a). To study protein-ligand interactions, we make use of protein crystallography (Canduri & De Azevedo, 2008), nuclear magnetic resonance spectroscopy (Fadel et al., 2005), molecular docking (De Azevedo, 2010b), and molecular dynamics (De Azevedo, 2011). 


Canduri F, de Azevedo WF. Protein crystallography in drug discovery. Curr Drug Targets. 2008; 9(12):1048–1053.   PubMed

De Azevedo WF Jr. Protein-drug interactions. Curr Drug Targets. 2008; 9(12):1030.   PubMed  

De Azevedo WF Jr, Dias R. Experimental approaches to evaluate the thermodynamics of protein-drug interactions. Curr Drug Targets. 2008a; 9(12):1071–1076.   PubMed    

De Azevedo WF Jr, Dias R. Computational methods for calculation of ligand-binding affinity. Curr Drug Targets. 2008b; 9(12):1031–1039.   PubMed     

De Azevedo WF Jr. Structure-based virtual screening. Curr Drug Targets. 2010a; 11(3):261–263.   PubMed  

De Azevedo WF Jr. MolDock applied to structure-based virtual screening. Curr Drug Targets. 2010b; 11(3):327–334.   PubMed 

De Azevedo WF Jr. Molecular dynamics simulations of protein targets identified in Mycobacterium tuberculosis. Curr Med Chem. 2011; 18(9):1353–1366. PubMed  

Fadel V, Bettendorff P, Herrmann T, de Azevedo WF Jr, Oliveira EB, Yamane T, Wüthrich K. Automated NMR structure determination and disulfide bond identification of the myotoxin crotamine from Crotalus durissus terrificus. Toxicon. 2005; 46(7):759–767.   PubMed