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Publication Type : Journal Article
Publisher : Results in Chemistry
Source : Results in Chemistry, Volume 3, p.100120 (2021)
Keywords : antibacterial activity, DFT calculations, Metal complex, molecular docking, Schiff base ligand
Campus : Mysuru
School : School of Arts and Sciences
Department : Sciences
Year : 2021
Abstract : In this study, we have prepared an imine-based ligand, 2-methoxy-5-((6-methoxypyridin-3-ylimino)methyl)phenol (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 (1H and 13C) 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.
Cite this Research Publication : V. Honnalager Mariswamy, Bindya, S., Costa, R. A., Prasad, S. K., Shivamallu, C., S. Begum, M., Veerapur, R., Syed, A., and Shiva Prasad Kollur, “2-Methoxy-5-(6-methoxypyridin-3-yl-imino-methyl)phenol and its transition metal complexes as potent antibacterial agents: Synthesis, characterization, theoretical investigations and biological evaluation”, Results in Chemistry, vol. 3, p. 100120, 2021.