Evaluation of Anticancer potential of α,ά-Me2-salen, N,N´-ethylenebis(α methylsalicylideneiminate) shiff base derivatives based on histone deacetylases-ligand docking

In last decades evaluation of the Schiff base complex as synthetic compounds with several different applications in food chemistry, dye industry, agro chemical and pharmaceuticals has received much interest in these fields. Also, Based on the literature, metal complexes of Schiff base ligands possess a variety of applications in the biological, analytical, clinical, and industrial areas In our effort towards the development of metal-based antioxidant agents, α,ά-Me2-salen, N,N´-ethylenebis(α-methylsalicylideneiminate) Schiff base and its metal (Cu(II) ,Ni(II) ,Co(II) and Mn(II)) complexes were designed, synthesized and evaluated as histone deacetylases (HDACs) inhibitors. The in silico protein–ligand docking using AUTODOCK 4.1 was successfully performed on these compounds. Among the studied compounds, the best docking result was obtained for Ligand that showed a high inhibitory potency compared to other derivatives. In fact, this compound had the most negative ΔGbind that indicated favorable interactions and tight binding with the key amino acid residues at active site of HDACs. The His142, His143 of HDACs were the sites for hydrogen bonding interactions with this compound.

کلیدواژه ها:

Synthetic compounds ، Docking ، Anticancer