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.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.