In silico Investigation of Saponins and Tannins as Potential Inhibitors of SARS-CoV-2 main Protease (Mpro)

Abstract It is no longer news that a novel strain of coronavirus named SARS-CoV-2 is ravaging the health sector worldwide, several attempts have been made to curtail this pandemic via repurposing of old drugs but at the present, available drugs are not adequately effective. Over the year, plant phytochemicals are increasingly becoming an alternative source of an antimicrobial agent with a novel mechanism of action and limited side effects compared to synthetic drugs. Isolated saponins and tannins were evaluated for antiviral activity against SARS-CoV-2 Mpro via Molecular Docking and it was observed that a handsome number of the phytochemicals had binding affinity much better than Remdesivir, Dexamethasone, and N3 inhibitor which were used as the standard in this study. Further Investigation of drug-likeness, ADMET profile, and bioactivity of these phytochemicals revealed that binding affinity alone is not enough in the drug discovery process and that 4 hit compounds were identified as potential inhibitors of SARS-CoV-2Mpro. This preliminary study furnishes Ellagic acid, Arjunic acid, Theasapogenol B, and Euscaphic acid as potential inhibitors of SARS-CoV-2 Mpro with better pharmacokinetics and bioavailability compared to Remdesivir which is currently used compassionately.