In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19

COVID-19 was caused by a novel coronavirus known as SARS-CoV-2. The COVID-19 disease outbreak has been avowed as a global pandemic by the World Health Organization at the end of March 2020. It leads to the global economic crash, resulting in the starvation of a large population belonging to economically backward countries. Hence, the development of an alternative medicine along with the vaccine is of the utmost importance for the management of COVID-19. Therefore, screening of several herbal leads was performed to explore their potential against SARS-CoV-2. Furthermore, viral main protease was selected as a key enzyme for performing the study. Various computational approaches, including molecular docking simulation, were used in the current study to find potential inhibitors of viral main protease from a library of 150 herbal leads. Toxicity and ADME prediction of selected molecules were also analysed by Osiris molecular property explorer software. Molecular dynamic simulation of the top 10 docked herbal leads was analysed for stability using 100 ns. Taraxerol (−10.17 kcal/mol), diosgenin (10.12 kcal/mol), amyrin (−9.56 kcal/mol), and asiaticoside (−9.54 kcal/mol) were among the top four herbal leads with the highest binding affinity with the main protease enzyme. Thus, taraxerol was found to be an effective drug candidate against the main protease enzyme for the management of COVID-19. Furthermore, its clinical effect and safety profile need to be established through an in vivo model. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s11224-022-01943-x.