Rational Design, Synthesis, In Vitro, and In Silico Studies of Dihydropyrimidinone Derivatives as β-Glucuronidase Inhibitors

Figure 2

The binding orientation (a) and interactions (b) of compound 4i into the β-glucuronidase enzyme. Ligand 4i is displayed as yellow sticks, while the core amino acid residues are shown as green sticks. Hydrogen bonding and Pi-Pi interactions are displayed as green and pink, respectively.

(a)

(b)