Voltar
Artigo Acesso aberto Produção Nacional
BIBTEX RIS

Virtual screening based on molecular docking of lysosomotropic compounds as therapeutic agents for COVID-19

2022; CENTRO UNIVERSITÁRIO CHRISTUS; Volume: 10; Issue: 1 Linguagem: Inglês

10.12662/2317-3076jhbs.v10i1.4238.p1-12.2022

ISSN

2317-3084

Autores

João Batista de Andrade Neto, Emanuelle Machado Marinho, Cecília Rocha da Silva, Lívia Gurgel do Amaral Valente Sá, Vitória Pessoa de Farias Cabral, Thiago M Cândido, Wildson Max Barbosa da Silva, Letícia Bernardo Barbosa, Bruno C. Cavalcanti, Pedro de Lima‐Neto, Emmanuel Silva Marinho, Akenaton Onassis Cardoso Viana Gomes, Hélio Vitoriano Nobre Júnior,

Tópico(s)

Bioactive Compounds and Antitumor Agents

Resumo

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.

Referência(s)