Table 6 Molecular interaction of thymoquinone (TQ), piperine (PIP), and sorafenib (SOR) against histone deacetylase (HDAC3) (target site PDB ID: 4A69-A)
| Â | Â | Thymoquinone (TQ) | Piperine (PIP) | Sorafenib (SOR) |
|---|---|---|---|---|
Total | Favorable | 8 | 3 | 15 |
Halogen | 0 | 0 | 2 | |
Hydrophobic | 8 | 0 | 9 | |
Hydrogen | 0 | 3 | 4 | |
Favorable | A: GLN52 | 0 | 1 | 0 |
A: VAL73 | 0 | 1 | 0 | |
A: GLY91 | 0 | 0 | 1 | |
A: ASP93 | 0 | 0 | 2 | |
A: PRO95 | 0 | 0 | 1 | |
A: VAL96 | 0 | 0 | 1 | |
A: LEU100 | 0 | 1 | 0 | |
A: PHE144 | 2 | 0 | 1 | |
A: HIS172 | 0 | 0 | 4 | |
A: PHE199 | 2 | 0 | 1 | |
A: PHE200 | 2 | 0 | 1 | |
A: LEU233 | 2 | 0 | 3 | |
Halogen | A: HIS172 | 0 | 0 | 2 |
Hydrophobic | A: PRO95 | 0 | 0 | 1 |
A: PHE144 | 2 | 0 | 1 | |
A: HIS172 | 0 | 0 | 2 | |
A: PHE199 | 2 | 0 | 1 | |
A: PHE200 | 2 | 0 | 1 | |
A: LEU266 | 2 | 0 | 3 | |
Hydrogen | A: GLN52 | 0 | 1 | 0 |
A: VAL73 | 0 | 1 | 0 | |
A: GLY91 | 0 | 0 | 1 | |
A:ASP93 | 0 | 0 | 2 | |
A: VAL96 | 0 | 0 | 1 | |
A: LEU100 | 0 | 1 | 0 |