Copper(II) hydrazone complexes derived from (Z)-N′-{(2-hydroxynapthalen-1-yl}methylene)acetohydrazide: Synthesis, spectral characterization, electrochemical behaviour, density functional study, in vitro catalytic activity and molecular docking

Abstract

In order to investigate the structure–activity relationship of complexes, three new copper(II) complexes with (Z)-N′-{(2-hydroxynapthalen-1-yl}methylene)acetohydrazide (HL), [(HL)Cu(µ-ClO4)Cu(L)(H2O)2] 1, [(HL)Cu(µ-SO4)Cu(HL)(H2O)2] 2 and [(HL)Cu(µ-bpm)Cu(HL)](ClO4)2·3H2O 3(where bmp = 2,2-Bipyrimidine) were synthesized.These synthesized complexes were characterized by Elemental analysis, FTIR, UV–vis and single-crystal X-ray diffraction techniques.The absorption bands obtained in the UV region (291–339 nm) are characteristic of the HL ligand. In these complexes, the LMCT bands were observed in the range of 403–410 nm and the d-d band at 670–709 nm. The X-ray diffraction analysis shows the development of supramolecular structures through varied non-covalent interactions viz., CH⋯π and π···π unit interactions. The careful Hirshfeld surface and 2D fingerprint plots yielded a comparative image of the mode of non-covalent interactions. The DFT calculations were carried out and also the results are in smart agreement with experimental results. X-band EPR spectral measurements are dispensed to demonstrate the magneticbehaviour of all complexes. The IC50values for SOD activity values for all complexes show that they are good models for antioxidant compounds. Molecular docking has been performed to predict the antibacterial properties of HL and binuclear complexes.

Keywords

• Copper(II) binuclear complexes
• Hirshfeld analysis
• Electron paramagnetic resonance (EPR)
• Density functional theory (DFT)
• Superoxide dismutase (SOD)
• Molecular docking