In silico Molecular Docking and ADMET Study of Some Potential Antiviral Drug Candidates as Potential Inhibitors of SARS-CoV-2 Protease Mpro (6Y2F)

Authors

  • Sajan Das Department of Pharmacy, University of Asia Pacific, Dhaka, Bangladesh
  • Muhammad Shah Mohtasim Khan Department of Pharmacy, University of Asia Pacific, Dhaka, Bangladesh
  • Md Shawkatul Islam Bakhtiar Department of Pharmacy, University of Asia Pacific, Dhaka, Bangladesh
  • Mohammad Shahriar Department of Pharmacy, University of Asia Pacific, Dhaka, Bangladesh

DOI:

https://doi.org/10.3329/dujps.v20i2.57168

Keywords:

Antiviral drugs, SARS-CoV-2 protease; Molecular docking; Ligand-Protein interactions; ADMET prediction.

Abstract

In this present world COVID-19 pandemic is one of the biggest concern. An appealing medication focus among Covids is the fundamental protease; SARS-CoV-2 protease Mpro (6Y2F) due to its fundamental role in handling the polyproteins that are interpreted from the viral RNA. The present study showed the interaction of favipiravir, ganciclovir, raltegravir and remdesivir against 6Y2F, using molecular docking were analyzed. Among those ligands’ interaction with protein structure, 6Y2F on raltegravir (-7.4 kcal/mol) and remdesivir (-6.9 kcal/mol), respectively displayed maximum binding affinity. The interactions of four ligands were contrasted with each other in that ganciclovir and raltegravir form highest number of hydrogen bond with 6Y2F. The interacting amino acids residues (Gly143, Ser144, Cys145) were studied and all selected ligands were predicted to be non-carcinogens and non-AMES toxic.

Dhaka Univ. J. Pharm. Sci. 20(2): 177-183, 2021 (December)

Downloads

Download data is not yet available.
Abstract
61
PDF
68

Downloads

Published

2021-12-29

How to Cite

Das, S. ., Mohtasim Khan, M. S. ., Islam Bakhtiar, M. S. ., & Shahriar, M. . (2021). In silico Molecular Docking and ADMET Study of Some Potential Antiviral Drug Candidates as Potential Inhibitors of SARS-CoV-2 Protease Mpro (6Y2F). Dhaka University Journal of Pharmaceutical Sciences, 20(2), 177–183. https://doi.org/10.3329/dujps.v20i2.57168

Issue

Section

Articles