Abstract:
The novel corona virus whose outbreak took place in December 2019 continues to spread at a rapid rate worldwide. The Main protease (M^pro) plays critical role in the SARS-CoV-2 life cycle through virus replication and transcription process making it as an attractive drug target. Herein, molecular docking study followed by drug-Likeness prediction, were performed in order to identify new potent M^pro inhibitors. Indeed, molecular docking of 1880 compounds into the M^pro active site reveals compounds S1 and S2 as promising inhibitors of this enzyme with binding energy of -39,22 KJ/mol, -36.27 KJ/mol respectively. These two compounds were also predicted to have satisfying drug likeness properties, indicating that they might be promising lead compounds for further anti-SARS CoV-2 drug research.

Keywords: Enzyme, Inhibitor, Molecular Docking, M^pro, SARS CoV-2.