Fig. 4.

Structure-Activity Relationships of select glycosylated flavonoids (top row) and their corresponding aglycones (bottom row) based on their relative binding energies with respect to human TMPRSS2 protein derived from structure-based virtual screening. Substitutions and groups that increase/decrease binding affinities (decrease binding energy) are blue and red, respectively. Lower binding energy represents higher binding affinity. Refer to Table S1 for complete data of structure-based virtual screening. Structures adapted from PubChem.org. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)