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

• Published in: Applied organometallic chemistry 2018-12, Vol.32 (12), p.n/a
• Main Authors: Zayed, Ehab M., Zayed, Mohamed A., Abd El Salam, Hayam A., Nawwar, Galal A.M.
• Format: Article
• Language: English
• Subjects: Antiinfectives and antibacterials; Antimicrobial agents; biological activities; Chelates; Chemistry; Copper; Density functional theory; E coli; Fourier transforms; Infrared analysis; Iron; Ligands; Magnetic measurement; Mathematical analysis; metal chelates; Metals; Molecular docking; Nickel; NMR; novel triazole‐thiole; Nuclear magnetic resonance; Structural analysis; structure analyses; Thermal decomposition; Transition metals
• ISSN: 0268-2605; 1099-0739
• DOI: 10.1002/aoc.4535

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 and 1H 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 investigated in vitro against Escherichia coli, Staphylococcus aurous, Aspergillus flavus and Candida albicans, and were found to exhibit good antimicrobial activity. These results were confirmed using theoretical molecular docking. Biological activity of ligand and its metal chelates.