Experimental and theoretical evaluation of N-pyridoxal-salicylic acid hydrazide derived copper(II) complex with 2-methylimidazole.

This article deals with the experimental and theoretical evaluations of N-pyridoxal-salicylic acid hydrazide (H ₂ pd-sah) 1 and its mixed-ligand copper(II) complex with 2-methylimidazole, [Cu(pd-sah)(MeImdH)] 2 . The compounds were characterized based on spectral (UV/Vis. IR) methods, powder-XRD, elemental analysis, and molar conductivity measurements. Both compounds' molecular structure and charge analysis were computed through B3LYP with 6-311 G (d, p) and LANL2DZ basic set using the Gaussian 09 W program package. The time-dependent density functional theory (TD-DFT) approach is used in gas-phase electronic transitions of 2 using the LANL2DZ basis set. Also, the computed UV-Vis based upon TD-DFT results and IR spectra were simulated for comparison with the experimental ones. The molecular structure based on theoretical investigation reveals that compound 2 adopts a distorted square planer N ₂ O ₂ coordination sphere around the Cu(II). The ONO donor atoms of hydrazone moiety and one nitrogen of 2-methylimidazole constitute the N ₂ O ₂ basal plane. Moreover, the in-vitro antioxidant activity was evaluated by DPPH assay in both compounds. In addition, Molecular docking studies were performed to predict the binding interaction between compound 2 and the Human Serum Albumin HSA (PDB ID: 1H9Z).Communicated by Ramaswamy H. Sarma.