Spectral, DFT, molecular docking and antibacterial activity studies of Schiff base derived from furan-2-carbaldehyde and their metal(II) complexes

Abstract

Metal(II) complexes of cobalt(II) (1), copper(II) (2), nickel(II) (3), and zinc(II) (4) withSchiff base ligand derived from furan-2-carbaldehyde were synthesized and elucidated by IR,electronic, mass, 1H NMR, and magnetic susceptibility measurements. Using DFT-based optimization ofstructures, bond length, bond angle, HOMO-LUMO energy gaps, and molecular electrostatic potentialmaps (MEP) of ligand and complexes 1-3 were theoretically calculated at the B3LYP/LANL2DZ level oftheory. HOMO-LUMO energy gap was calculated which allowed the calculation of comparableproperties like chemical hardness, chemical inertness, and chemical potential. The Ni(II) and Cu(II)complexes showed potent inhibition against all the bacterial strains. In comparison with antibacterialactivity, molecular docking studies were carried out with protein receptor SEC2 (PDB: 1STE) inStaphylococcus aureus.