Issue 28, 2021

Computational estimation of potential inhibitors from known drugs against the main protease of SARS-CoV-2

Abstract

The coronavirus disease (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has rapidly spread worldwide recently, leading to global social and economic disruption. Although the emergently approved vaccine programs against SARS-CoV-2 have been rolled out globally, the number of COVID-19 daily cases and deaths has remained significantly high. Here, we attempt to computationally screen for possible medications for COVID-19 via rapidly estimating the highly potential inhibitors from an FDA-approved drug database against the main protease (Mpro) of SARS-CoV-2. The approach combined molecular docking and fast pulling of ligand (FPL) simulations that were demonstrated to be accurate and suitable for quick prediction of SARS-CoV-2 Mpro inhibitors. The results suggested that twenty-seven compounds were capable of strongly associating with SARS-CoV-2 Mpro. Among them, the seven top leads are daclatasvir, teniposide, etoposide, levoleucovorin, naldemedine, cabozantinib, and irinotecan. The potential application of these drugs in COVID-19 therapy has thus been discussed.

Graphical abstract: Computational estimation of potential inhibitors from known drugs against the main protease of SARS-CoV-2

Supplementary files

Article information

Article type
Paper
Submitted
31 mar 2021
Accepted
03 mai 2021
First published
12 mai 2021
This article is Open Access
Creative Commons BY license

RSC Adv., 2021,11, 17478-17486

Computational estimation of potential inhibitors from known drugs against the main protease of SARS-CoV-2

N. M. Tam, M. Q. Pham, N. X. Ha, P. C. Nam and H. T. T. Phung, RSC Adv., 2021, 11, 17478 DOI: 10.1039/D1RA02529E

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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