Zayed, E., Mohamed, G. (2022). Synthesis, spectroscopic, DFT and docking studies, molecular structure of new Schiff base metal complexes. test, 65(1), 633-644. doi: 10.21608/ejchem.2021.83871.4116
Ehab M Zayed; Gehad Mohamed. "Synthesis, spectroscopic, DFT and docking studies, molecular structure of new Schiff base metal complexes". test, 65, 1, 2022, 633-644. doi: 10.21608/ejchem.2021.83871.4116
Zayed, E., Mohamed, G. (2022). 'Synthesis, spectroscopic, DFT and docking studies, molecular structure of new Schiff base metal complexes', test, 65(1), pp. 633-644. doi: 10.21608/ejchem.2021.83871.4116
Zayed, E., Mohamed, G. Synthesis, spectroscopic, DFT and docking studies, molecular structure of new Schiff base metal complexes. test, 2022; 65(1): 633-644. doi: 10.21608/ejchem.2021.83871.4116

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

Egyptian Journal of Chemistry
Article 61, Volume 65, Issue 1, January 2022, Pages 633-644    PDF (685.33 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2021.83871.4116
Authors
Ehab M Zayed* 1; Gehad Mohamed2
1Department of Green Chemistry, National Research Centre (NRC), 33 EL-Bohouth Street (former EL-Tahrir Street), Dokki Giza Egypt, P.O.12622
2Chemistry, Faculty of Science, Cairo University
Abstract
A Schiff base ligand (H2L) and its complexes have been synthesis 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 tow oxygen atoms in a binegative 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.
Keywords
Schiff base complexes; spectroscopic and thermal analyses; antimicrobial activity; anticancer activity; Molecular docking
Statistics
Article View: 588
PDF Download: 405