Pseudo-tetrahedral copper(II) complex derived from N′-[(2E,3Z)-4-hydroxy-4-phenylbut-3-en-2-ylidene]acetohydrazide: Synthesis, molecular structure, quantum chemical investigations, antioxidant and antiproliferative properties

The mononuclear copper(II) complex involving Schiff base ligand (HL) where HL = (N'-[(2E,3Z)-4-hydroxy-4-phenylbut-3-en-2-ylidene]acetohydraziede) was prepared and characterized by various spectroscopic techniques. The X-ray analysis of this complex revealed that copper(II) was four coordinated by two oxygen atoms (O1 and O2), one nitrogen atom (N1) of the ligand, and one oxygen atom (O3) of the nitrate ligand, forming an unusual pseudo-tetrahedral geometry. The quantum chemical (DFT) calculations evaluated in the study involved the molecular specification for the use of B3LYP/LANL2DZ formalism for copper atom and B3LYP/6-31G for the remaining atoms. The inhibition concentration IC50 and other SOD parameters were calculated. The high antioxidant SOD activity of the complex was discussed and majorly attributed to its distorted geometry based on single crystal X-ray analysis and electronic spectral study. Anticancer activity of the complex was also evaluated by using in vitro validated methods. The complex tested in the present study showed promising antiproliferative properties. (C) 2019 Elsevier B.V. All rights reserved.