Fig 2: Docked complexes of “F1877-0839” and “F0470-0003” and their binding modes disclosed in the ribbon model. (A) Cyan representation of docked complex of “F1877-0839” (B) Docked complex of “F0470-0003”. (C) Hydrogen bonding interactions of compound “F1877-0839” at binding pocket of the macrodomain-ACE2 interface. (D) Zoomed in catalytic site displaying key hydrogen bonding residues especially Phe156 and molecular interaction with subsites in the protein–ligand docked complex. (E) ADP-ribose bound at catalytic site, while (F) represents the 2D interaction showing various molecular interactions of the cocrystal.