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