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

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 pharmaceut...

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Bibliographic Details
Published in:Journal of biomolecular structure & dynamics 2021-01, Vol.40 (11), p.5229-5242
Main Authors: Almeida, Joyce S. F. D., Botelho, Fernanda D., de Souza, Felipe R., dos Santos, Marcelo C., Goncalves, Arlan da Silva, 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 O. C., Nepovimova, Eugenie, Kuca, Kamil, LaPlante, Steven R., Galante, Erick B. F., Franca, Tanos C. C.
Format: Article
Language:English
Subjects:
drug repurposing
Life Sciences
multi-target approach
SARS-CoV-2
virtual screening
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Summary: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
ISSN:0739-1102
1538-0254
DOI:10.1080/07391102.2020.1869096