Synthesis, spectroscopic, DFT and docking studies, Molecularstructure of new Schiff base metal complexes

Abstract

A Schiff base ligand (H2L) and its complexes have been synthesized and characterized by analytical tools, spectral (IR and 1H NMR), molar conductivity and magnetic moment measurements. The thermal analysis (TG) technique is studied within the temperature range from room temperature to 1000 0C. The IR spectra pointed out that the ligand (H2L) coordinated to the metal ions through two nitrogen and four oxygen atoms in a neutral mode. The structural formula of the synthesized Schiff base ligand was optimized using Gaussian09 program where the energy gaps and other important theoretical parameters were calculated applying the DFT/B3LYP method. In vitro biological activities of the Schiff base ligand (H2L) and its metal complexes were screened against Gram(+) bacteria (Bacillis subtilis and Staphylococcus aureus) and Gram(-) bacteria (Escherichia coli and Pseudomonas aeruginosa) using agar diffusion method. The results illustrated that the synthesized complexes are biologically active than the Schiff base ligand. Molecular docking study was carried out between the Schiff base ligand and crystal structure of Escherichia Coli, crystal structure of Staphylococcus Aureus, crystal structure of Bacillus subtilis and crystal structure of P. aeruginosa.