Synthesis, structural characterization, molecular docking and DNA binding studies of copper complexes

Azo pyrazolones and their copper(II) complexes were characterized by elemental analyses, IR, 1 H NMR, UV–Visible and magnetic measurements as well as thermal analysis and X-ray diffraction. The molar conductance measurements proved that all the complexes are nonelectrolytes. IR spectra showed that the ligands ( HL n ) acts as a monobasic bidentate ligand by coordinating via the nitrogen atom of the pyrazole ring ( HN N ) and oxygen atom of the deprotonated OH group moiety, thereby forming a square planar chelating ring with bidentate acetate group. Analytical data revealed that all the complexes exhibited 1:1 (metal-ligand) ratio. The Thermal decomposition of the complexes revealed the outer water molecules and acetate group as well as the end product is CuO. The thermodynamic parameters of the ligands ( HL n ) and their Cu(II) complexes are calculated using Coats–Redfern and Horowitz-Metzger methods. The optimized bond lengths, bond angles and the calculated quantum chemical parameters for the ligands ( HL n ) and their Cu(II) complexes ( 1–3 ) were investigated. The calf thymus DNA binding activity of the ligands ( HL n ) and their Cu(II) complexes were studied by absorption spectra and viscosity measurements. Molecular docking was used to predict the binding between the ligands and the receptor of 2a91-hormone of prostate cancer and 3hb5-oxidoreductase receptor of breast cancer.