Table 5.
The binding free energy docking simulation result of SAHA standard ligand and its modification toward class II HDAC Homo sapiens.
| Ligand | Binding energy, ΔG (kcal/mol) | |||||
|---|---|---|---|---|---|---|
| HDAC 4 | HDAC 5 | HDAC 6 | HDAC 7 | HDAC 9 | HDAC 10 | |
| SAHA | -7.21 | -6.96 | -7.19 | -7.09 | -6.49 | -6.95 |
| 1a | -8.60 | -7.90 | -7.66 | -7.81 | -7.84 | -9.10 |
| 1b | -8.08 | -7.19 | -7.01 | -7.88 | -7.29 | -8.05 |
| 1c | -7.80 | -7.68 | -7.54 | -8.47 | -8.23 | -9.43 |
| 1d | -7.89 | -7.55 | -7.41 | -7.79 | -7.51 | -8.49 |
| 1e | -7.47 | -7.50 | -7.57 | -7.63 | -7.86 | -8.25 |
| 1f | -9.06 | -8.93 | -8.10 | -9.14 | -7.46 | -8.43 |
| 2a | -8.80 | -9.60 | -8.39 | -9.07 | -8.05 | -8.31 |
| 2b | -9.38 | -9.65 | -7.58 | -8.74 | -7.20 | -8.04 |
| 2c | -9.44 | -8.87 | -9.75 | -9.24 | -8.22 | -7.94 |
| 2d | -8.72 | -9.22 | -8.22 | -9.27 | -7.88 | -8.43 |
| 2e | -8.69 | -9.82 | -8.17 | -8.67 | -6.34 | -8.13 |
| 2f | -9.04 | -10.63 | -8.50 | -9.27 | -7.86 | -8.20 |
* Numbers in bold are the lowest amount of binding energy value.