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Deprecated: Implicit conversion from float 235.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 J+Biomol+Struct+Dyn 2022 ; 40 (11): 5229-5242 Nephropedia Template TP
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Searching for potential drugs against SARS-CoV-2 through virtual screening on several molecular targets #MMPMID33416020
Almeida JSFD; Botelho FD; de Souza FR; Dos Santos MC; Goncalves ADS; Rodrigues RLB; Cardozo M; Kitagawa DAS; Vieira LA; Silva RSF; Cavalcante SFA; Bastos LDC; Nogueira MOT; de Santana PIR; Brum JOC; Nepovimova E; Kuca K; LaPlante SR; Galante EBF; Franca TCC
J Biomol Struct Dyn 2022[Jul]; 40 (11): 5229-5242 PMID33416020show ga
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.