MOLECULAR DOCKING OF GANOMESTENOL WITH SARS-COV-2 MPRO

Venkatesh Venkatesh

doi:10.22159/ajpcr.2022.v15i2.43679

Abstract

Objective: The present study focused on binding mode of the N3 inhibitor and Ganomestenol with receptor SARS-CoV-2 Mpro protease. Methods: The structure of ligands N3 inhibitor and Ganomestenol were designed and 3-D coordinates were prepared using ACD/ChemSketch 8.0 freeware. Autodock4 software was used to study the orientation of the inhibitor or ligand in the active site of biological receptor SARS-CoV-2 Mpro (PDB ID: 6LU7). The Lamarckian genetic algorithm was applied to both ligand and protein for energy minimization using default parameters. The results were analyzed by Ligplot and Pymol software. Results: The compound Ganomestenol designed in in-silico for molecular docking with SARS-CoV-2 protease (Mpro). The in-silico results showed significant binding energy (−6.93 kcal/mol) by comparing with N3 inhibitor (−3.51 kcal/mol). Conclusion: The affinity of Ganomestenol is highly significant compared to N3 inhibitor and also showed efficacy of ligand toward protease under in-silico condition.

Highlights

The affinity of Ganomestenol is highly significant compared to N3 inhibitor and showed efficacy of ligand toward protease under in-silico condition
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the viral pneumonia which affects the respiratory infection in human and becomes an epidemic
Severe illness can be caused by the Middle East respiratory syndrome (MERS) and human coronavirus (HCoV) and SARS has the highest mortality [2]

Summary

Introduction

The affinity of Ganomestenol is highly significant compared to N3 inhibitor and showed efficacy of ligand toward protease under in-silico condition. The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the viral pneumonia which affects the respiratory infection in human and becomes an epidemic. The virus consists of two clusters of proteins, namely, (i) the non-structural RNAdependent RNA polymerase (RRP) that is significant in the replication of the virus, and protease (Mpro) of SARS-CoV-2: Mpro protease enzyme plays a central role in mediating viral replication and transcription and (ii) Spike proteins mediate for fusion and passes into the host, nucleocapsid, matrix, and envelope proteins [3]. Targeting this protease (Mpro) halts the viral replication.

Results

Conclusion