In Silico Design of Human IMPDH Inhibitors Using Pharmacophore Mapping and Molecular Docking Approaches

Figure 4

Binding patterns of potent inhibitors with IMPDH. The secondary structure of IMPDH is shown as a white rainbow. Residues in the active site are shown in gray lines and labelled as amino acid names. IMP is shown in green stick. The H-bonding interactions are shown using green dotted lines, weak H-bonding interaction is shown using pale-cyan dotted lines, and hydrophobic interactions are shown using pink dotted lines. (a) The binding mode of cocrystallized ligand (MPA, magenta) in the active site of IMPDH. (b) The binding mode of compound 5 (VX-497, magenta) in the active site of IMPDH.

(a)

(b)