Searching for potential drugs against SARS-CoV-2 through virtual screening on several molecular targets
Joyce S. F. D. de Almeida, Fernanda D. Botelho, Felipe Rodrigues de Souza, Marcelo Carneiro dos Santos, Arlan da Silva Gonçalves, Rodrigo Leonard Barboza Rodrigues, Monique Cardozo, Daniel A. S. Kitagawa, Leandro Alegria Vieira, Raphael S. F. Silva, Samir F. de A. Cavalcante, Leonardo Soares Bastos, Mariana de Oliveira Tonelli Nogueira, Priscila Ivo Rubim de Santana, Juliana de Oliveira Carneiro Brum, Eugenie Nepovimová, Kamil Kuča, Steven R. LaPlante, Erick Braga Ferrão Galante, Tanos C. C. França · Journal of Biomolecular Structure and Dynamics · 2021
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.