Synthesis, physicochemical characterization and structural studies of new Schiff base ligand and its metal (II) complexes: In silico molecular docking analysis, antimicrobial activity and cytotoxicity

A new Schiff base ligand, namely 2-((4-(diethylamino)phenylimino)methyl)-4,6-di-tert-butylphenol (HL), and its derived metal (II) complexes [Cu (L)(2)] (1), [Co (L)(2)] (2) and [Zn (L)(2)] (3) have been synthesized and characterized using various physicochemical techniques. Single-crystal X-ray diffraction studies confirm the structure of newly synthesized HL and complex 2. Density functional theory analysis was used to investigate their electronic structures and properties. In silico docking analysis revealed that complex 1 has significant DNA binding ability (atomic contact energy of -1008.26 kcal mol(-1)) and complex 2 has a greater affinity with human serum albumin (binding energy of -901.61 kcal mol(-1)). Complex 2 reveals the highest antimicrobial activity against both fungi and bacteria, whereas complex 1 shows greater cytotoxicity (IC50 = 14.3 +/- 0.9 mu g ml(-1)) to MCF-7 cancer cells.