Molecular Docking Studies Applied to a Dataset of Cruzain Inhibitors

Current Computer-aided Drug Design
Edeildo Ferreira da Silva-JuniorJoao Xavier de Araujo-Junior

Abstract

Chagas' disease is one of the main causes of heart failure in developing countries. The disadvantages of current therapy include the undesirable side-effects, resistance, and therapeutic adhesion. The development of new efficient and safe drugs is, therefore, an issue of extreme importance. In order to gain a better understanding of how the compounds interact with the target, computational methods are essential. In this theoretical study, we report a docking protocol applied to a dataset of 173 cruzain inhibitors with IC50 values of less than 10 µM, belonging 16 different chemical classes. A preliminary analysis was performed, where the best protein structure for the study was identified. The enzyme was validated by redocking and a fingerprint graph for the ligand-enzyme interactions was generated, allowing the identification of the main amino acid residues related to the activity. Additionally, a larger cluster was generated, allowing the visualization of the orientation of the compounds and providing binding information for the different classes of compounds as well as their interaction in the cruzain active site. Amino acid residues other than those known as the catalytic triad (Gly23, Cys25, and Gly65) were identified, for ...Continue Reading

Citations

Dec 21, 2019·Current Protein & Peptide Science·Luciana Scotti, Marcus T Scotti
Oct 23, 2018·Current Computer-aided Drug Design·Shubham KumarAmit Mittal
Sep 14, 2019·Journal of Biomolecular Structure & Dynamics·Shovonlal BhowmickMd Ataul Islam
Oct 3, 2020·Bioorganic & Medicinal Chemistry·Leandro Rocha SilvaEdeildo Ferreira da Silva-Júnior
May 17, 2021·Bioorganic & Medicinal Chemistry·Leandro Rocha SilvaEdeildo Ferreira da Silva-Júnior
Jul 6, 2021·Bioorganic & Medicinal Chemistry·Saraliny Bezerra FrançaDimas José da Paz Lima
Aug 28, 2021·International Journal of Molecular Sciences·Fangfang TieHonglun Wang

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