Docking Studies of Histone Deacetylases Inhibitors

Abstract

To augment hits from a high through put screening, a docking study on N-hydroxy phenyl acrylamides and N-hydroxy pyridine-derivatives was performed as histone deacetylases inhibitors. Twenty-nine ligands were docked inside the ligand-binding domain of protein data bank PDB ID: 1C3S utilizing Molegro version 4.02. All 29 compounds, compounds were found to embed in the hydrophobic pocket by forming hydrogen bonds. Almost all compounds were found to have highest MolDock score in comparison to reference or coexisting ligand in protein. The compounds that had highest MolDock score are generally considered better and can be used for further drug designing. The most potent compound was XXVIII having highest MolDock score. Compound XVI was found to have higher number of hydrogen bond interactions comparable to coexisting reference ligand.