No abstract

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.

The title compound, C25H36N2O, adopts anEconformation about the C=N bond. The dihedral angle between the aromatic rings is 35.6 (6)°. The molecular structure is stabilized by an O—H...N hydrogen bond, which forms anS(6) loop, and weak C—H...O contacts. Weak intermolecular C—H...π interactions are observed in the crystal packing. The diethylamino group has rotational disorder with site occupancies of 0.85 (2) and 0.15 (2) for the major and minor components, respectively. The structure was refined as a three-component twin.

The title compound, C23H32N2O, adopts anEconformation about the C=N bond. The dihedral angle between the aromatic rings is 25.39 (14)°. One of thetert-butyl groups has rotational disorder, with site occupancies of 0.716 (3) and 0.284 (3). An intramolecular O—H...N hydrogen bond is present, forming an S(6) ring motif.

The title Schiff base compound, C19H25N3O, is approximately planar, with a dihedral angle of 9.03 (13)° between the planes of the aromatic rings, and has an E conformation about the N=C bond. The mol­ecular structure is stabilized by an intra­molecular O—H⋯N hydrogen bond, with an S(6) ring motif. In the crystal, mol­ecules are linked by C—H⋯π inter­actions, forming sheets parallel to the bc plane.