Abstract

MOLECULAR DOCKING STUDY FOR SEARCHING POTENTIAL INHIBITORS OF EAST ASIAN REGIONAL MEDICINAL PLANTS AGAINST THE MAINPROTEASE STRUCTURES OF SARS COV-2 VIA AUTODOCK VINA

Dr. S. Ravichandran, *Dr. R. Venkatakrishnan,  K. Rajkumar, A. Raveen Kumar, R. Sakthivel, G. Subash and G. Vishnu

ABSTRACT

A study was conducted to investigate the possible drug-like characteristics of 26 medicinal plants found in South-East Asia. In more than 250 phytochemicals were identified. However, antiviral activity was only shown by 31 phytochemicals. A screening process based on the Lipinski Rule of Five was used to identify specific phytochemical components. Only seven phytochemicals were selected from a group of 31 active compounds having antiviral activity. The SARS-CoV-2 proteins (6LZG), (6LU7), (6M3M), and (6M0J) were docked with these 7 phytochemicals. Biovia Discovery Studio was used to create the protein's crystal structure, which had been retrieved from the protein data bank. The chemical structures of the phytochemicals were developed using Open Babel after being downloaded from the NCBI PubChem database. The phytochemicals were docked using a software called AutoDock Vina. That
phytochemicals had the strongest binding affinities with all four SARS-CoV-2 targets. In biomedical research and drug development, computational approaches have grown more potent thanks to advancements in computer technology.

Keywords: SARS-CoV-2, Corona virus, Molecular docking, phytochemicals, Biovia discovery studio, Autodock vina.