Zn(II), Cd(II) and Hg(II) metal complexes of 2-aminonicotinaldehyde: Synthesis, crystal structure, biological evaluation and molecular docking study

The ligand (ANA) and Zn(II), Cd(II), Hg(II) metal complexes of were synthesized and structurally characterized. The complexes exhibit selectively antimicrobial, anti-cancer and scavenging activity, and the metal complexes [Zn(ANA)2Cl2], [Cd(ANA)2Cl2] and [Hg(ANA)2Cl2] shows the best conformations with forming a cluster into the binding pocket of receptor. [Display omitted] •Synthesis and characterization of metal complexes of ANA.•Synthesis and X-ray analysis of ANA and its [Zn(ANA)2Cl2] complex.•Antimicrobial activity of the ligand and its metal complexes.•In vitro antioxidant and anticancer activity of the ligand and its metal complexes.•Molecular docking study of ligand, metal complexes against EGFR protein receptor. In this report, the ligand, 2-aminonicotinaldehyde (ANA) and its metal complexes [Zn(ANA)2Cl2], [Cd(ANA)2Cl2] and [Hg(ANA)2Cl2] have been synthesized and characterized by analytical and various spectroscopic (IR, Electronic, 1H and 13C NMR) studies. The single crystal X-ray diffraction studies of ANA and [Zn(ANA)2Cl2] complex have been discussed. It was found that intra/intermolecular hydrogen bonding exists in both compounds and N-atom of pyridine ring of ANA coordinated to the metal ion in tetrahedral fashion. Metal chlorides, ANA and its complexes were subjected to biological screening, antioxidant, in vitro cytotoxicity and EGFR (Epidermal growth factor receptor) targeting molecular docking studies which indicated the synergistic effect of metal complexes on the biological activity than the free ligand and metal chlorides.