Table 3.
Results of docking of the synthesized compounds 2, 11–16, 23–25 into the zinc-containing HDAC6 binding site (PDB ID 5EDU); RMSD of reference Trichostatin A is 1.5030 Å.
| Comp. ID | Hydrogen Bonds | Other Interactions | Hydrophobic Interactions |
|---|---|---|---|
| 2 | HIS610 TYR782 | --- | PRO608 PHE620 PHE680 LEU749 TYR782 |
| 11 | HIS610 HIS651 TYR782 | --- | PRO608 PHE620 PHE679 PHE680 LEU749 TYR782 |
| 12 | HIS610 HIS651 TYR782 | --- | PRO608 PHE620 PHE679 PHE680 LEU749 TYR782 |
| 13 | HIS610 HIS651 TYR782 | --- | PHE620 PHE679 PHE680 LEU749 TYR782 |
| 14 | HIS610 HIS651 TYR782 | --- | PRO608 PHE620 PHE679 PHE680 LEU749 TYR782 |
| 15 | HIS610 HIS651 TYR782 | --- | PHE620 PHE679 PHE680 LEU749 TYR782 |
| 16 | HIS610 HIS651 TYR782 | --- | PRO608 PHE620 PHE679 PHE680 LEU749 TYR782 |
| 23 | GLY619 | --- | PRO501 PRO608 PHE620 CYS621 PHE680 LEU749 TYR782 |
| 25 | SER568 GLY619 TYR782 | π-π: PHE680 | PRO608 PHE620 CYS621 PHE680 TYR782 |
| 24 | HIS610 TYR782 | π-π: PHE620 | PRO501 PHE620 PHE680 LEU749 TYR782 |
| Trich. A | GLY619 | --- | PRO501 PRO608 PHE620 PHE680 LEU749 TYR782 |