Table 4.
Docking Results and Characteristic of the Strongest Interactions of ZBG of Target Compounds Within HDAC2
| Compound | HDAC2 | ||||
|---|---|---|---|---|---|
| IC50 (nM) | Docking Score (S) | Bonding Interaction | Bond Length | Bond Type | |
| 7a | 53.70386 | −7.2309 | Zn | 1.86 | Ionic |
| His145 | 3.2 | H-donor | |||
| Tyr308 | 2.66 | H-donor | |||
| 7b | 132.273 | −6.9653 | Zn | 2.05 | Ionic |
| His145 | 2.6 | H-donor | |||
| Asp181 | 1.97 | Ionic | |||
| 7c | 205.3559 | −5.8036 | Zn | 1.83 | Ionic |
| Asp181 | 1.97 | Ionic | |||
| Tyr308 | 2.73 | H-acceptor | |||
| 8a | 168.7801 | −6.3261 | Zn | 2.29 | Ionic |
| Asp181 | 1.97 | Ionic | |||
| His146 | 2.84 | H-donor | |||
| 8b | 112.8581 | −6.5720 | Zn | 1.89 | Ionic |
| Tyr308 | 2.81 | H-acceptor | |||
| Asp181 | 1.97 | Ionic | |||