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In this study, a hybrid compound library of 72 phytocompounds from two antiviral medicinal plants ( Baccaurea ramiflora  and  Bergenia ciliata ) was computationally investigated for their inhibitory potential against SARS-CoV-2 M pro . Molecular docking showed that 6-O-vanilloylicariside B5, 6-O-vanilloylisotachioside, leucoanthocyanidin 4-(2-galloyl), and  p -hydroxybenzoyl bergenin has good binding affinity for M pro . However,  p -hydroxybenzoyl bergenin did not bind at the catalytic cavity. The RMSD and RMSF data obtained from 100 ns MD simulations revealed stable protein–ligand complexes for 6-O-vanilloylicariside B5, 6-O-vanilloylisotachioside, leucoanthocyanidin 4-(2-galloyl). Ligand trajectory study found 6-O-vanilloylisotachioside and leucoanthocyanidin 4-(2-galloyl) to be stable. Studies on ligand interaction profile and timeline interaction profile showed that 6-O-vanilloylisotachioside and leucoanthocyanidin 4-(2-galloyl) interacted with HIS41–CYS145 dyad and other crucial amino acids of the catalytic site cavity during the entire 100 ns MD simulations. Molecular mechanics generalized born solvent accessibility binding free energy calculations, density functional theory analysis, quantitative structure–property relationship studies, and ADMET profiling of 6-O-vanilloylisotachioside and leucoanthocyanidin 4-(2-galloyl) supported the results generated by molecular docking and MD simulations studies. Based on the current computational investigations, we conclude that that 6-O-vanilloylisotachioside of  B. ramiflora  and leucoanthocyanidin 4-(2-galloyl) of  B. ciliata  are two potential inhibitors of SARS-CoV-2 M pro  that are worthy of further investigations.

polycyclic aromatic compounds

Computational Investigations for Identification of Bioactive Molecules from  Baccaurea ramiflora  and  Bergenia ciliata  as Inhibitors of SARS-CoV-2 M pro