Fig. 3.

Prediction of the binding poses in the M^pro catalytic site (from PDB ID: 6lu7). The binding poses for the two enantiomers of 7 and for its synthesized derivatives are shown according to the most representative FLAP poses by Glob-Prod descriptor. (A) (R)-enantiomer of 7; (B) (S)-enantiomer of 7 (compound 31); (C) compound 32; (D) compound 33; (E) compound 34; (F) compound 35; (G) compound 36; (H) compound 37. Amino acidic residues more involved in the protein-ligand interactions and discussed in the text are highlighted.