Synthesis, Spectroscopic, Computational Structure Analysis, Molecular Docking, in vitro Antibacterial and in vivo Antipyretic Investigations of Transition Metal(II) Complexes

Abstract

Unsymmetrical Schiff base hydrazone complexes of cobalt(II), nickel(II) and zinc(II) were synthesized from oxalic dihydrazide, salicylaldehyde and ethyl acetoacetate. The ligand and its metal(II) complexes were characterized by elemental analysis, UV-visible, FT-IR, molar conductivity. To determine the biological activity, in vivo antipyretic as well as in vitro antibacterial activities were conducted along with molecular docking simulation, HOMO-LUMO and MEP calculations. The findings from the experimental and molecular docking investigations demonstrated that the ligand and all the metal(II) complexes has an ability to interact with E. coli 24kDa domain protein (PDB: 1KZN). Furthermore, these interactions were accompanied by favourable docking score values, indicating potential therapeutic implications. The quantum parameters and geometric optimization of the ligand and complexes were performed using DFT simulations.