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Phytochemical investigation of the whole plants of  Vernonia gratiosa  Hance. led in the isolation and identification of two new stigmastane-type steroidal glucosides ( 1 – 2 ), namely vernogratiosides A ( 1 ), and B ( 2 ). Their chemical structures were fully elucidated based on 1 D/2D NMR spectroscopic, HR-ESI-MS data analyses, and by producing derivatives by chemical reactions. The binding potential of the isolated compounds to replicase protein − main protease of SARS-CoV-2 were examined using the molecular docking simulations. Our results show that the isolated steroidal glucosides ( 1 – 2 ) bind to the substrate‐binding site of SARS-CoV-2 main protease with binding affinities of −7.2 and −7.6 kcal/mol, respectively, as well as binding abilities equivalent to N3 inhibitor that has already been reported (–7.5 kcal/mol).

natural product research

Isolation, structural elucidation and molecular docking studies against SARS-CoV-2 main protease of new stigmastane-type steroidal glucosides isolated from the whole plants of  Vernonia gratiosa