Table 3.
Docking Results and Characteristic of the Strongest Interactions of ZBG of Target Compounds Within HDAC1
| Compound | HDAC1 | ||||
|---|---|---|---|---|---|
| IC50 (nM) | Docking Score (S) | Bonding Interaction | Bond Length | Bond Type | |
| 7a | 114.3286 | −7.9092 | Zn | 1.95 | Ionic |
| His140 | 3.14 | H-donor | |||
| Tyr308 | 2.63 | H-donor | |||
| 7b | 2434.738 | −5.2063 | Zn | 2.28 | Ionic |
| Gly149 | 1.84 | H-donor | |||
| His178 | 2.69 | H-acceptor | |||
| 7c | 263.5337 | −5.8862 | Zn | 1.93 | Ionic |
| Asp176 | 1.96 | Ionic | |||
| His178 | 2.28 | Ionic | |||
| 8a | 468.1426 | −5.7948 | Zn | 2.49 | Ionic |
| Asp176 | 1.96 | Ionic | |||
| His141 | 2.33 | H-donor | |||
| 8b | 1800.053 | −5.9971 | Zn | 1.86 | Ionic |
| Asp176 | 1.95 | Ionic | |||
| His178 | 2.28 | Ionic | |||