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 (IC 50  = 14.3 ±0.9 μg ml −1 ) to MCF‐7 cancer cells.