- Journal of the Turkish Chemical Society Section A: Chemistry
- Vol: 7 Issue: 2
- Spectral, DFT, molecular docking and antibacterial activity studies of Schiff base derived from fura...
Spectral, DFT, molecular docking and antibacterial activity studies of Schiff base derived from furan-2-carbaldehyde and their metal(II) complexes
Authors : Manjuraj T, Yuvaraj Tcm, Jayanna N D, Shreedhara S H, Sarvajith M S
Pages : 449-462
Doi:10.18596/jotcsa.467859
View : 5 | Download : 1
Publication Date : 2020-06-23
Article Type : Research
Abstract :Metal (II) complexes of Cobalt(II) (1), Copper(II) (2), Nickel(II) (3), and Zinc(II) (4) with Schiff base ligand derived from furan-2-carbaldehyde were synthesized and elucidated by IR, electronic, mass, 1 H NMR, magnetic susceptibility measurements. Using DFT-based optimization of structures, bond length, bond angle, HOMO-LUMO energy gaps and molecular electrostatic potential maps (MEP) of ligand and complexes 1-3 were theoretically calculated at the B3LYP/LANL2DZ level of theory. HOMO-LUMO energy gap was calculated which allowed the calculation of relative properties like chemical hardness, chemical inertness, chemical potential. The Ni(II) and Cu(II) complexes showed potent inhibition against all the bacterial strains. In comparison with antibacterial activity, molecular docking studies were carried out with protein receptor SEC2 (PDB: 1STE) in Staphylococcus aureusKeywords : Furan-2-carbaldehyde, Metal complexes, DFT, Antibacterial