Integrative Study on Synthesis, Antioxidant Potential, Molecular Docking and DFT Analysis of Dinuclear Copper (II) Complexes

Abstract

Schiff base metal complexes originated by the condensation reaction of 2,6-diformyl-4-methylphenol and 4-methyl-o-phenylenediamine with copper ions. Several physico-chemical and spectroscopic methods were used to comprehensively describe this Schiff base and copper ion complexes, revealing the pentadentate chelation of the ligand. Around the Cu(II) center, the resultant complexes exhibit a square pyramidal geometry. The6-311++G(d,p) basis set was used to determine the ligand's optimal geometry parameters. Additionally, calculations were carried out for Mullikan atomic charges, total energy, and the energy of HOMO and LUMO. By interacting with the stable free radical 1,1-diphenyl-2-picrylhydrazyl (DPPH), newly synthesized ligands and their metal complexes have been shown to have free radical scavenging activity at concentrations between 50 and 250 μg/ml. All the compounds has demonstrated promising antioxidant properties. Molecular docking revealed the type, position, energy account, and distance of the linkages influencing how these complexes interact with cancer proteins.