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 : 9 | Download : 3

Publication Date : 2020-06-23

Article Type : Research Paper

Abstract :Metal insert ignore into journalissuearticles values(II); complexes of Cobaltinsert ignore into journalissuearticles values(II); insert ignore into journalissuearticles values(1);, Copperinsert ignore into journalissuearticles values(II); insert ignore into journalissuearticles values(2);, Nickelinsert ignore into journalissuearticles values(II); insert ignore into journalissuearticles values(3);, and Zincinsert ignore into journalissuearticles values(II); insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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 Niinsert ignore into journalissuearticles values(II); and Cuinsert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(PDB: 1STE); in Staphylococcus aureus
Keywords : Furan 2 carbaldehyde, Metal complexes, DFT, Antibacterial