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

Abstract

The goal of our current research is to create novel compounds of Co(II), Ni(II), Cu(II), Cr(III), Fe(III) and Zn(II) metal ions from heterocyclic dioxatetraaza ligand by the 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.