Synthesis and characterization of new oxime ligand and its cu(ii) complex: dft calculations, in vitro antibacterial activity, drug-likeness properties, and molecular docking studies

Abstract

In this study, 1,2-phenylenediamine-bis(isonitrosomethoxy-p-tolil keton) ligand and its Cu metal complex were synthesized and its structure was determined by spectroscopic methods. UV-visible spectra, mass and NMR spectra were investigated in chloroform. The FTIR spectra of these compounds were characterized in solid state. The geometry of the optimized ligand was calculated at 6-31G(d,p) levels by DFT/B3LYP method. The HOMO and LUMO void energies, MEP analysis, vibration analysis, geometric structure, C-13-NMR and H-1-NMR chemical shift calculations and other parameters of this calculated compound were obtained with the DFT/B3LYP/6-31G(d,p) basis set. The antibacterial activity of the ligand and complex was tested against gram positive and gram negative bacteria (Escherichia coli and Staphylococcus aureus). Molecular docking was performed to identify the binding sites of the compounds. The biological activity and drug-likeness of the ligand and complex were investigated.