Exploring the active constituents of Oroxylum indicum in intervention of novel coronavirus (COVID-19) based on molecular docking method

The severe acute respiratory syndrome COVID-19 declared a global pandemic by WHO has become the present wellbeing worry to the whole world. There is an emergent need to search for possible medications. We report in this study a molecular docking study of eighteen Oroxylum indicum molecules with the main protease (M-pro) responsible for the replication of SARS-CoV-2 virus. The outcome of their molecular simulation and ADMET properties reveal four potential inhibitors of the enzyme (Baicalein-7-O-diglucoside, Chrysin-7-O-glucuronide, Oroxindin and Scutellarein) with preference of ligand Chrysin-7-O-glucuronide that has the second highest binding energy (-8.6 kcal/mol) and fully obeys the Lipinski's rule of five. [GRAPHICS] .

Automated summary

This study conducted molecular docking research on the main protease (M-pro) responsible for SARS-CoV-2 virus replication, revealing four potential enzyme inhibitors, with Baicalein-7-O-diglucoside and Chrysin-7-O-glucuronide showing the highest binding energy.