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

Autores

  • João Batista de Andrade Neto Federal University of Ceará http://orcid.org/0000-0002-3180-3012
  • Emanuelle Machado Marinho Federal University of Ceará
  • Cecília Rocha da Silva Federal University of Ceará,
  • Lívia Gurgel do Amaral Valente Sá Christus University Center (UNICHRISTUS) http://orcid.org/0000-0002-0619-2782
  • Vitória Pessoa de Farias Cabral Federal University of Ceará http://orcid.org/0000-0002-6408-7200
  • Thiago Mesquita Cândido Federal University of Ceará
  • Wildson Max Barbosa da Silva Christus University Center (UNICHRISTUS)
  • Letícia Bernardo Barbosa Christus University Center (UNICHRISTUS) http://orcid.org/0000-0003-0276-711X
  • Bruno Coelho Cavalcanti Federal University of Ceará, Fortaleza
  • Pedro de Lima Neto Department of Analytical Chemistry and Physical Chemistry, Group of Theoretical Chemistry
  • Emmanuel Silva Marinho State University of Ceará http://orcid.org/0000-0002-4774-8775
  • Akenaton Onassis Cardoso Viana Gomes Federal University of Ceará
  • Hélio Vitoriano Nobre Júnior Federal University of Ceará

DOI:

https://doi.org/10.12662/2317-3076jhbs.v10i1.4238.p1-12.2022

Palavras-chave:

Lysosomotropic agents, SARS-CoV, Molecular Docking

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.

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Publicado

2022-06-30

Como Citar

1.
de Andrade Neto JB, Marinho EM, da Silva CR, Valente Sá LG do A, Cabral VP de F, Cândido TM, et al. Virtual screening based on molecular docking of lysosomotropic compounds as therapeutic agents for COVID-19. J Health Biol Sci. [Internet]. 30º de junho de 2022 [citado 23º de dezembro de 2024];10(1):1-12. Disponível em: https://unichristus.emnuvens.com.br/jhbs/article/view/4238