Abstract
In this study, we have prepared an imine-based ligand, 2-methoxy-5-((6-methoxypyridin-3-ylimino)methyl)p henol (MIMP) and its Cu(II), Ni(II) and Zn(II) complexes in 2:1 stoichiometric ratio (2MIMP : Metal). The structure of obtained ligand and its metal complexes were elucidated with the aid of FT-IR, UV -Visible, NMR (H-1 and C-13) and mass spectra. Further, all the structures were analyzed via density functional theory (DFT) approach at B3LYP/LanL2DZ/6-311++G(2d,p) level, with HOMO-LUMO energies, geometric parameters, reactivity properties and electronic excitations obtained through TD- DFT calculations. Antibacterial activity of MIMP ligand and metal complexes have been evaluated via in vitro assays. In addition, the inhibition of the protein DNA gyrase-DNA complex was evaluated using molecular docking calculations, and the results revealed that biological accessibility of the metal complexes was better than ligand.