Computer modeling, docking, spectroscopic analysis, and antibacterial testing of metal chelates with dioxatetraaza ligand.

Zayed, Ehab M.; El-Sayed, Wael A.; Abd El Salam, Hayam A.; Mohamed, Gehad G.

doi:10.21608/ejchem.2023.238209.8653

	Computer modeling, docking, spectroscopic analysis, and antibacterial testing of metal chelates with dioxatetraaza ligand.
Egyptian Journal of Chemistry
Volume 66, Issue 13, December 2023, Page 1915-1925 PDF (1.09 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2023.238209.8653
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Authors
Ehab M. Zayed ¹; Wael A. El-Sayed²^{, 3}; Hayam A. Abd El Salam¹; Gehad G. Mohamed ⁴^{, 5}
¹Green Chemistry Department, National Research Centre,33 El-Bohouth St. (former El Tahrir St.), P.O. 12622, Dokki, Giza, Egypt
²Department of Chemistry, College of Science, Qassim University, Buraidah 51452, Saudi Arabia
³Photochemistry Department, National Research Centre, Cairo 12622, Egypt
⁴Chemistry Department, Faculty of Science, Cairo University, Giza 12613, Egypt
⁵5Nanoscience Department, Basic and Applied Sciences Institute, Egypt-Japan University of Science and Technology, New Borg El Arab, Alexandria, 21934, Egypt
Abstract
Our current efforts are aimed to synthesize new complexes of Co(II), Ni(II), Cu(II), Cr(III), Fe(III) and Zn(II) metal ions from heterocyclic dioxatetraaza ligand by condensation reaction of N1,N1'-(ethane-1,2-diyl)bis(ethane-1,2-diamine)with 2,2'-(ethane-1,2-diylbis(oxy))dibenzaldehyde to find out combating agent against microorganism diseases. Various physicochemical and spectroscopic techniques, including FT-IR, 1H and magnetic susceptibility, mass spectrometry, TGA, and others, were used to precisely characterize the synthesized compounds. These techniques suggested that the complexes' octahedral geometry was formed by epoxy oxygen atoms, azomethine nitrogen atomsof the dioxatetraaza ligand, and oxygen from the water molecules. The compounds' in vitro antibacterial activity against two bacterial and fungal pathogens was evaluated using the serial dilution method. Theoretical molecular docking was used to confirm these findings.
Keywords
dioxatetraaza; physicochemical technique; Microorganism; Antimicrobial activity; Transition metal chelates


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