Spectroscopic, Molecular Docking, and Antibacterial Studies of Cu(II), Co(II), and Zn(II) Complexes with a Novel Azo Ligand Derived from 4-Methylphenol
Keywords:
Azo ligand, NPMP, Metal complexes, Antibacterial activity, Molecular docking.Abstract
Cu(II), Co(II), and Zn(II) complexes were synthesized from a novel organic azo ligand, 2-[(4-nitrophenyl)azo]-4-methylphenol (NPMP). The ligand and its metal complexes were characterized by melting point determination, conductivity measurements, and various spectroscopic techniques, including ¹H NMR, UV–Vis, and FT-IR spectroscopy. The antibacterial activity of the synthesized compounds was evaluated in vitro against both Gram-positive bacteria (Staphylococcus aureus) and Gram-negative bacteria (Pseudomonas aeruginosa). The ligand and its metal complexes exhibited significant antibacterial activity against the tested strains. Among all the studied compounds, the Cu(II) complex showed the highest antibacterial activity. To elucidate the preferred mode of interaction, molecular docking studies were carried out using DFT-optimized structures of the organic azo ligand and its Zn(II) complex with two selected protein targets.
