Abstract

NATURE AND POTENTIAL BINDING SITE PREDICTION OF COVID-19 WITH PROTEASE INHIBITORS USING PYMOL

Shalini K. Sawhney* and Monika Singh

ABSTRACT

Two recently reported crystal structures (PDB entries 6Y2E and 6LU7) of a protease from the SARS-CoV-2 virus, the infectious agent of the COVID-19 respiratory disease, has been investigated using pymol. Through this computational investigation the protease is predicted to display flexible motions in vivo which affect the geometry of a known inhibitor binding site. This opens new potential binding sites elsewhere in the structure. A database of the generated PDB files represents natural flexible variations on the crystal structures produced. This research article involves Docking and molecular interaction studies of COVID-19 with protease inhibitors using Pymol is aimed at identifying specific antiviral therapies for the treatment of COVID-19.

Keywords: SARS-CoV-2, COVID-19, Docking, protease inhibitors.