Coronavirus became pandemic very soon and is a potential threat to human lives across the globe. No approved drug is currently available therefore an urgent need has been developed for any antiviral therapy for COVID-19. For the molecular docking study, 20 phytochemical molecules have been used. All these phytochemicals were selected based on their antiviral potential. Molecular docking study was performed using 1-click docking of m-cule software. The active site of target enzyme was also selected from the protein database available in mcule. The target Replicase poly protein a (SC-PDB id 3EWR) was selected for the study.

 

The Results of docking studies indicated that all selected molecules were suitable for docking and were eligible as per Lipinski’s rule. Out of 20 selected phytochemicals, Quercetin and Chrysin have shown good binding efficacy with a docking score of -9.80 and -9.3 kcal/mol respectively. Therefore Quercetin and Chrysin may be considered to be potential inhibitors of main Replicase enzyme of virus but need to be explored for further drug development process.

 

Key words: Corona virus, SARS-CoV-2, Docking, Chrysin, Quercetin, Polyphenols.