Fig. 3.
The predicted binding modes of 4′-O-Methylscutellarein (4) in the active site cavity of Mpro. A, Solvent-accessible surface representations of the predicted binding modes of 4′-O-Methylscutellarein (4) with Mpro. B, Ribbon diagram of the predicted binding modes of 4′-O-Methylscutellarein (4) with Mpro. Compound is shown as spheres with carbons in sky blue, oxygen in red, hydrogen in white and sulphur in green. C, Close-up view of the active pocket. D, Stereo view of the acceptor binding pocket in the modeled Mpro structure. E, The structure of SARS-CoV-2 Mpro in complex with baicalein (PDB code 6M2N). F and G, Close-up view of hydrogen bonds between 4′-O-Methylscutellarein (4) and Leu141 and Glu166 in the Mpro binding pocket. H-bond is shown in deep pink. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)