In silico approach for identification of natural compounds as potential COVID 19 main protease (M(pro)) inhibitors

Chaturvedi, Monika; Nagre, Kajal; Yadav, Jaya Parkash

With the recent pandemic outbreak and subsequent worldwide spread of COVID-19 from Wuhan city of China, millions of infections and lakhs of deaths have resulted. No registered therapies have been developed to treat infection with COVID-19. The present study was conducted to evaluate the efficacy of herbal drugs as drug target molecules against COVID-19 by molecular docking. The inhibitory effects of natural compounds were analyzed against COVID-19 main protease (M(pro)). The inhibition of M(pro) prevents the virus replication. In the current study forty eight compounds were screened with AutoDock 4.2. Discovery Studio has visualised the interaction between targeted protein amino acids and ligands. The potent phytochemicals inhibitors were identified based on the binding energy with the targeted protein. Phytochemicals such as Fagaronine, Isoboldine, Sageone, Lycorine and Wogonin were noted as potential inhibitors whereas the docking study demonstrated the significant binding energy with the target enzyme, viz. − 6.21, − 5.99, − 5.97, − 5.86 and − 5.62 Kcal / Mol respectively. These lead compounds can be used against SARS-CoV-2 infections for drug development. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s13337-021-00701-7.