Journal of Virology and Infectious Diseases

Volume 2, Issue 1 (2021)

Research Article - Open Access
In Silico Analysis and Computational Assessment of Potential Inhibitors of SARS-Cov-2 Main Protease

Riyan Al Islam Reshad1, Md. Hazrat Ali1, Chandrashekhar Ghosh2, Md. Zahidul Akram Ratul2, Mowaz Mohammed Abdul Karim3, Ali Wahab Showhardo1, S.M Yousuf Uddin1, Samriddha Majumdar1, Md. Tanvir Ahmed1, Md. Akkas Ali1*

1 Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, Bangladesh

2 Department of Computer Science and Engineering, Shahjalal University of Science and Technology, Sylhet, Bangladesh

3 Department of Civil and Environmental Engineering, Shahjalal University of Science and Technology, Sylhet, Bangladesh

*Corresponding Author:
Ali A
Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, Bangladesh.
E-mail: akkas-geb@sust.edu

Received date: January 27, 2021; Accepted date: February 24, 2021; Published date: March 03, 2021

Citation: Reshad RAI, Ali H, Ghosh C, Ratul ZA, Karim MMA, Showhardo AW, et,al. (2021) In Silico Analysis and Computational Assessment of Potential Inhibitors of SARS-Cov-2 Main Protease. J Virol Infect Dis. 2021;2(1):1-12.

Copyright: © 2021 Reshad RAI, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

Abstract

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) outbreak in China has caused so many deaths with a significant number of confirmed cases around the world. This virus’s highly contagious nature has raised the scientific community’s concern to find a cure to treat coronavirus disease (COVID-19) caused by the viral infection. In this study 1615, FDA approved ligand structures were analyzed to identify the best possible therapeutic inhibitor(s) for SARS-CoV-2 main protease. Upon sequential computational experiments, Lindane (Induced Fit Docking; IFD Score: -594.02 Kcal/mol), Gluconolactone (IFD Score: -585.77 Kcal/mol), and Mitoxantrone (IFD Score: -582.33 Kcal/mol) were found to be the best inhibitors of SARS-CoV-2 main protease. Then these compounds were analyzed in different post-screening experiments where they were also observed to perform well. This study will contribute to the current efforts of scientific society to secure treatment for COVID-19. However, further in vivo and in vitro experiments might be required to properly validate the findings of this study.

Keywords

Coronavirus; COVID-19; Deaths; Inhibitors; Main Protease