Interaction of pseudohalides copper(II) complexes of hydrazide ligand with DNA: synthesis, spectral characterization, molecular docking simulations and superoxide dismutase activity

Abstract

A new class of mono- and binuclear complexes [Cu(L)(ClO₄)(H₂O)] 1, [(Cu)(L)(N₃)]₂ 2, [(Cu)(L)(OCN)]₂ 3, and [(Cu)(L)(CNS)]₂ 4, have been synthesized (where HL = (E)-N′-(phenyl(pyridin-2-yl)methylene)thiophene-2-carbohydrazide). All complexes have been characterized by elemental analysis and spectroscopic techniques. The crystalline nature of complexes was investigated by powder X-ray diffraction techniques. Polycrystalline Epr spectra with a well-defined half-field signal of complexes 2–4 suggested the intra exchanged-coupled systems. The electrochemical nature of all complexes was examined using cyclic voltammetry (CV) and differential pulse voltammetry (DPV). The room temperature magnetic moment (μ_eff = 1.47–1.63 BM) for binuclear complexes reveals the presence of weak antiferromagnetic spin-exchange interactions between copper(II) ions. The geometrical structural index (τ₅) suggests that the geometries around copper(II) ion remains distorted square pyramidal in each copper. All synthesized complexes and DNA were simulated by molecular docking to understand the binding of complexes with DNA. The superoxide dismutase activity (SOD) of all complexes was investigated.

Keywords:

• Coordination compounds
• DFT
• molecular docking

Acknowledgements

The authors are thankful to SAIF IIT Mumbai for E.S.R. measurements and SAIF CDRI Lucknow for Microanalysis.