Virtual screening based on molecular docking of lysosomotropic compounds as therapeutic agents for COVID-19
Journal: Journal of Health and Biological Sciences (Vol.10, No. 1)Publication Date: 2022-01-05
Authors : João Batista de Andrade Neto; Emanuelle Machado Marinho; Cecília Rocha da Silva; Lívia Gurgel do Amaral Valente Sá; Vitória Pessoa de Farias Cabral; Thiago Mesquita Cândido; et al;
Page : 1-12
Keywords : lysosomotropic agents; sars-cov; molecular docking;
Abstract
Objective: Analyze lysosomotropic agents and their action on COVID-19 targets using the molecular docking technique. Methods: Molecular docking analyses of these lysosomotropic agents were performed, namely of fluoxetine, imipramine, chloroquine, verapamil, tamoxifen, amitriptyline, and chlorpromazine against important targets for the pathogenesis of SARS-CoV-2. Results: The results revealed that the inhibitors bind to distinct regions of Mpro COVID-19, with variations in RMSD values from 1.325 to 1.962 Å and binding free energy of -5.2 to -4.3 kcal/mol. Furthermore, the analysis of the second target showed that all inhibitors bonded at the same site as the enzyme, and the interaction resulted in an RMSD variation of 0.735 to 1.562 Å and binding free energy ranging from -6.0 to -8.7 kcal/mol. Conclusion: Therefore, this study allows proposing the use of these lysosomotropic compounds. However, these computer simulations are just an initial step toward conceiving new projects for the development of antiviral molecules.
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