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) with Schiff base ligand derived from furan-2-carbaldehyde were synthesized and elucidated by IR, electronic, mass, 1 H NMR, and 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 comparable properties 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 antibacterial activity, molecular docking studies were carried out with protein receptor SEC2 (PDB: 1STE) in Staphylococcus aureus.