Synthesis, structural characterization, density functional theory (B3LYP) calculations, thermal behaviour, docking and antimicrobial activity of 4 ‐amino‐5‐(heptadec‐8‐en‐1‐yl)‐4H‐1,2,4‐triazole‐3‐thiol and its metal chelates

Biological activity of ligand and its metal chelates. The structure of prepared triazole ligand 4 ‐amino‐5‐(heptadec‐8‐en‐1‐yl)‐4H‐1,2,4‐triazole‐3‐thiol and its coordination behaviour towards transition metal ions Ni (II), Co (II), Fe (III), Cd (II) and Cu (II) have been studied using magnetic measurements, elemental analyses and electronic, Fourier transform infrared and1H NMR spectroscopies. The thermal behaviours of the triazole ligand and its chelates were investigated and their thermal decomposition possibilities are proposed. The stages of all thermal decompositions are discussed. The Gaussian09 program was used to optimize the structural formula for the triazole ligand. Applying the DFT/B3LYP/6 –311 basis set method, important theoretical parameters were calculated. The target triazole and its metal chelates were investigatedin vitro againstEscherichia coli,Staphylococcus aurous,Aspergillus flavus andCandida albicans, and were found to exhibit good antimicrobial activity. These results were confirmed using theoretical molecular docking.
Source: Applied Organometallic Chemistry - Category: Chemistry Authors: Tags: FULL PAPER Source Type: research