In Silico Screening of Natural Compounds as Potential Inhibitors of SARS-CoV-2 Main Protease: Targets for COVID-19

Historically, plants have been sought after as bio-factories for the production of diverse chemical compounds that offer a multitude of possibilities to cure diseases. To combat the current pandemic coronavirus disease 2019 (COVID-19), plant-based natural compounds are explored for their potential to inhibit the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the cause of COVID-19. The present study is aimed at the investigation of antiviral action of several groups of phytoconstituents against SARS-CoV-2 using a molecular docking approach to inhibit Main Protease. Virtual screening of phytochemicals was performed through molecular docking, simulations, in silico drug-likeness prediction to identify the potential hits that can inhibit the effects of SARS-CoV-2. Considering the published literature on medicinal importance. The docking score was calculated by preferring the conformation of the ligand that has the lowest binding free energy (best pose). The results are indicative of better potential of Curcumin and Quercetin as Mpro inhibitors. Thus, phytochemicals like curcumin and Quercetin hold potential to be developed as treatment options against COVID-19.