Research Article
In Silico Insight into Potent of Anthocyanin Regulation of FKBP52 to Prevent Alzheimer’s Disease
Table 4
Summary of interaction type, location, and frequency of test ligands following docking and MD simulation.
| Interaction location/type/frequency* | Ligand | Glu85 | Tyr113 | Lys121 | Asp68 | Arg73 | Ser69 | Pro120 | Trp90 | Val86 | Tyr57 |
| FK506 docking | | | | | | | | | | | FK506 ligplot | Y | | | | | | | | Y | | FK506 MD | | H | | | | | | | | HH |
| D3G docking | | H | H | | HH | | | | | | D3G ligplot | | H | H | Y | H | | | | | | D3G MD | H | | HHH | HH | HHH | | | | | |
| Pt3G docking | H | H | H | | | | | | | | Pt3G ligplot | H | H | H | | | | | Y | Y | Y | Pt3G MD | H | HH | HHH | H | H | | | H | | |
| C3G docking | | H | H | | Hπ | H | | | | | C3G ligplot | | H | H | Y | H | H | | | | | C3G MD | H | HH | | | HH | H | H | | | H |
| M3G docking | H | HH | | | H | | | | | π | M3G ligplot | H | H | | | Y | | | | Y | Y | M3G MD | H | HHHH | | | HHH | | | | | |
| P3G docking | H | H | | | H | | | | | | P3G ligplot | H | | | | H | | | | | | P3G MD | HH | HHH | | | H | | | | HH | H |
| Pa3G docking | H | | HH | H | | | | | | | Pa3G ligplot | H | | H | Y | | | | Y | | | Pa3G MD | H | HH | HHH | HH | HH | | | | | H |
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Each letter denotes one interaction. π: pi-interaction. Y: Hydrophobic interaction. H: H-bond.
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