Synthesis, characterization, thermal studies, electrochemical behavior, antimicrobial, docking studies, and computational simulation of triazole-thiol metal complexes

In this study, we elucidate the structure and molecular properties of triazole-thiol derivative (HL) which is confirmed via B3LYP/6-31G(d) for DFT and HF basis set. Triazole-thiol (HL) was conjugated with several metal ions to afford stable metal complexes. Consequently, confirmed via intensive physicochemical analysis including FT-IR spectra, elemental analysis, electronic, H-1-NMR, TGA, and DTA. The explanation of the thermal cracking of these metal complexes has been estimated. The FT-IR of these complexes indicated the presence of triazole-thiol ligand (HL) as chelated coordinated through the N atom of amino group and S atom of SH moiety. Furthermore, Fe(III) complex and Ni(II) adopt octahedral stereochemistry, while the Cu(II) complex is trigonal bipyramidal, and Cd(II) complex is square planar. Thermal investigation maintained the chemical formulation of these metal complexes and exhibited that they decompose in many stages dependent on the kind of ligand and geometry of complexes. Moreover, the HL and metal complexes were exhibited antimicrobial evaluation against bacterial and fungal strains and showed higher activity comparable HL. Additionally, the theoretical docking stimulation of the ligand HL and metal complexes with different proteins showed different in energy affinity with shortage bond length with metal complexes and confirmed the experimental biological results. Eventually, the electrochemical features were explored utilizing cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS).

Automated summary

In this study, the structure and molecular properties of a triazole-thiol derivative and its metal complexes were investigated. The physicochemical analysis confirmed the formation of stable metal complexes, and their thermal cracking behavior was evaluated. The FT-IR spectra indicated chelation of the triazole-thiol ligand in the complexes. Antimicrobial evaluation showed that the metal complexes had higher activity compared to the ligand. Theoretical docking simulation and electrochemical analysis provided insights into the interactions and properties of the complexes.