Pharmacophore Modeling and Virtual Screening for the Discovery of New type 4 cAMP Phosphodiesterase (PDE4) Inhibitors
Figure 7
Molecular docking experiments of PD00519 and compound 1 in the training set.
(A) Interaction between PDE4 and compound 1 as predicted by molecular docking. (B) Interaction between PDE4 and PD00519 as predicted by molecular docking. Active site residues are shown in stick form. Zn2+ and Mg2+ ions are shown in cyan and saddlebrown sphere, respectively. Hydrogen bond network with protein residues is represented in red dotted lines. Interaction network with metal ions is represented in cyan dotted lines. π-π stacking interaction is represented in green dotted lines. Compound 1 and PD00519 are color-coded: cyan – compound 1, yellow – PD00519.