Biological and molecular modeling studies on some transition metal(II) complexes of a quinoxaline based ONO donor bishydrazone ligand

Abstract

In this report, synthesis, characterization, biological and molecular modeling studies of an ONO donor tridentate bishydrazone ligand, 3-[N′-(2-Hydroxy-3-methoxy-benzylidene)-hydrazino]-1H-quinoxalin-2-one (HHQ) and its 1:1 mononuclear Co(II) (HHQ-1), Ni(II) (HHQ-2), Cu(II) (HHQ-3) and Zn(II) (HHQ-4) complexes have been conferred. Octahedral geometry was assigned to HHQ-1, HHQ-2 and HHQ-4 and distorted octahedral geometry for HHQ-3. The lattice parameters, morphology and electrochemical behaviors of the compounds were studied by powder XRD, SEM and cyclic voltammetry analyses respectively. The antimicrobial assays were carried out against the bacterial (Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa) and fungal (Aspergillus flavus, Aspergillus niger and Candida albicans) strains. Furthermore, the DNA binding, cleaving and superoxide dismutase (SOD) activities of HHQ and its metal(II) complexes were discussed. The structures of HHQ and its derivatives were optimized by DFT techniques. Using molecular docking the molecular interaction dynamics amongst the DNA and SOD with HHQ and its metal(II) complexes were recognized. Communicated by Ramaswamy H. Sarma