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