Searching for potential drugs against SARS-CoV-2 through virtual screening on several molecular targets

Almeida, Joyce S F D; Botelho, Fernanda D; de Souza, Felipe R.; Dos Santos, Marcelo C.; da Silva Goncalves, Arlan; Rodrigues, Rodrigo L B; Cardozo, Monique; Kitagawa, Daniel A S; Vieira, Leandro A; Silva, Raphael S F; Cavalcante, Samir F A; Bastos, Leonardo da C; Nogueira, Mariana de O T; de Santana, Priscila I R; Brum, Juliana de Oliveira Carneiro; Nepovimova, Eugenie; Kuca, Kamil; Laplante, Steven ORCID: https://orcid.org/0000-0003-2835-5789; Galante, Erick B. F. et Franca, Tanos Celmar Costa (2021). Searching for potential drugs against SARS-CoV-2 through virtual screening on several molecular targets Journal of Biomolecular Structure and Dynamics . pp. 1-14. DOI: 10.1080/07391102.2020.1869096. (Sous Presse)

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Résumé

The acute respiratory syndrome caused by the SARS-CoV-2, known as COVID-19, has been ruthlessly tormenting the world population for more than six months. However, so far no effective drug or vaccine against this plague have emerged yet, despite the huge effort in course by researchers and pharmaceutical companies worldwide. Willing to contribute with this fight to defeat COVID-19, we performed a virtual screening study on a library containing Food and Drug Administration (FDA) approved drugs, in a search for molecules capable of hitting three main molecular targets of SARS-CoV-2 currently available in the Protein Data Bank (PDB). Our results were refined with further molecular dynamics (MD) simulations and MM-PBSA calculations and pointed to 7 multi-target hits which we propose here for experimental evaluation and repurposing as potential drugs against COVID-19. Additional rounds of docking, MD simulations and MM-PBSA calculations with remdesivir suggested that this compound can also work as a multi-target drug against SARS-CoV-2. Communicated by Ramaswamy H. Sarma.

Type de document:	Article
Mots-clés libres:	-
Centre:	Centre INRS-Institut Armand Frappier
Date de dépôt:	22 juin 2022 19:18
Dernière modification:	11 nov. 2022 15:28
URI:	https://espace.inrs.ca/id/eprint/12279

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