Open AccessMOLECULAR DOCKING OF GANOMESTENOL WITH SARS-COV-2 MPRO
Author(s) -
VENKATESH
Publication year - 2022
Publication title -
asian journal of pharmaceutical and clinical research
Language(s) - English
Resource type - Journals
eISSN - 2455-3891
pISSN - 0974-2441
DOI - 10.22159/ajpcr.2022.v15i2.43679
Subject(s) - in silico , protein data bank (rcsb pdb) , docking (animal) , autodock , protease , chemistry , ligand (biochemistry) , protease inhibitor (pharmacology) , active site , stereochemistry , computational biology , enzyme , biochemistry , biology , receptor , virus , virology , gene , medicine , nursing , antiretroviral therapy , viral load
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.