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

Year 2020, Volume: 7 Issue: 2, 449 - 462, 23.06.2020

Manjuraj T , Yuvaraj Tcm , Jayanna N D , Shreedhara S H Sarvajith M S

https://doi.org/10.18596/jotcsa.467859

Cited By: 6

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, ¹H 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 aureus

Keywords

Furan-2-carbaldehyde, Metal complexes, DFT, Antibacterial

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