Synthesis and characterization of a zinc-triazole coordination complex with potent antimicrobial and anticancer properties

Abstract

The synthesis, characterization, and biological appraisement of a novel coordination compound [Zn(C4N4H5O)2(H2O)2]Cl have been comprehensively studied. The compound was synthesized using N-(1H-1,2,4-triazol-3-yl) acetamide and ZnCl2·6H2O, yielding a product characterized by FT-IR, elemental analysis, thermogravimetric analysis (TGA), and single crystal X-ray diffraction. FT-IR spectra confirmed the successful coordination of the ligand to the zinc ion, with significant shifts in characteristic absorption bands such as CO (1685 cm⁻¹), CN (1624 cm⁻¹), and NH (3394 cm⁻¹). Single crystal X-ray diffraction analyses revealed that the complex crystallized in the monoclinic system with space group P21/c and forms six-membered chelate rings. The unit cell parameters were a = 6.0595(3) Å, b = 14.2956(7) Å, c = 9.4762(4) Å, and β = 93.275(4)°. Thermal analysis showed that the complex undergoes stepwise decomposition with significant mass losses at various temperature intervals, including an overall mass loss of 71.09 % between 200 °C and 885 °C. Molecular docking studies indicated strong interactions between the [Zn(C4N4H5O)2(H2O)2]Cl complex and the 6QF6 cancer-related protein antigen A4, with low binding energy values (-9.32 to -8.44 kcal/mol) suggesting high binding affinity and potential biological activity. In vitro antimicrobial screening against several pathogenic microorganisms, viz. both gram-positive and gram-negative bacteria, demonstrated that the [Zn(C4N4H5O)2(H2O)2]Cl complex exhibited superior antibacterial activity, with inhibition zone diameters of 15.3 ± 0.47 mm for Bacillus subtilis and 24.17±0.56 mm for Agrobacterium tumefaciens, compared to N-(1H-1,2,4-triazol-3-yl) acetamide alone and some standard antibiotics. These findings highlight the [Zn(C4N4H5O)2(H2O)2]Cl complex as a promising candidate for developing new antimicrobial and anticancer agents, providing a foundation for further research and potential therapeutic applications.