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

Document Type : Original Article


1 Green Chemistry Department, National Research Centre,33 El-Bohouth St. (former El Tahrir St.), P.O. 12622, Dokki, Giza, Egypt

2 Department of Chemistry, College of Science, Qassim University, Buraidah 51452, Saudi Arabia

3 Photochemistry Department, National Research Centre, Cairo 12622, Egypt

4 Chemistry Department, Faculty of Science, Cairo University, Giza 12613, Egypt

5 5Nanoscience Department, Basic and Applied Sciences Institute, Egypt-Japan University of Science and Technology, New Borg El Arab, Alexandria, 21934, Egypt


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.


Main Subjects

Volume 66, Issue 13 - Serial Number 13
Special Issue: Applied Chemistry for Greener Life and Sustainability
December 2023
Pages 1915-1925
  • Receive Date: 15 October 2023
  • Revise Date: 23 November 2023
  • Accept Date: 27 November 2023