Investigating the Indian Medicinal Plants as Potent inhibitors against Spike and Main protease of Covid-19: A Computational study

Abstract

Natural compounds are still a key source of novel compounds and therapeutic candidates, due to their distinctive chemical structures as well as their overall favorable metabolic and pharmacological features. COVID-19 has begun to emerge as a significant worldwide health threat that is fast-growing and wreaking havoc on every segment of the population. The current condition has incited researchers to probe for new targets, as well as improve and repurpose existing medications. Main Proteases and spike glycoprotein of Coronavirus play a vital part in the novel virus proliferation and transmission. As a result, finding a viable inhibitor of COVID-19 Main Proteases and glycoprotein is crucial to suspend the Novel Coronavirus from spreading. This study used PyRx software for virtual screening of 737 Indian Medicinal Plant's phytocompounds.  Out of 737 compounds, the top 21 hits were selected, based on their binding affinity greater than -9.0kcal/mol and further validating the filtered compounds based on their PatchDock score. At last, nine compounds were screened and visualized the interacting amino acid residues through Discovery studio visualizer. Thus, the outcomes were compared to that of standard drugs. Followed by the investigation of ADMET characteristics and drug-like features of the nine screened compounds. Based on the ADMET analysis, four of the nine chosen compounds were taken. As a result, the screened compounds might be useful for further evaluation and development into drug-like molecules against the target protein, Mpro, and spike Glycoprotein. More research and evidences are required regarding these inhibitors against SARSCoV2, before for clinical trials.