Novel Cr(III), Ni(II), and Zn(II) complexes of thiocarbamide derivative: Synthesis,investigation, theoretical,catalytic, potentiometric,molecular docking and biological studies

Throughout this research, the thiocarbamide derivative (H₂L), and its Cr(III), Ni(II) and Zn(II) complexes have been reported. The thiocarbamide moiety was established with a reaction of benzoyl isothiocyanate and 1H-1,2,4-triazol-3-amine. Structural elucidation of such compounds was achieved using elementary examination, spectral and magnetic experiments. The octahedral construction of the Cr(III) complex, the tetrahedral geometry of the Zn(III) complex and the mixed geometry (tetrahedral and square planar) of the Ni(II) complex have been verified by the optimization of structure using DFT. The action of Zn²⁺ complex in the oxidative degradation of an organic azo-dye was investigated, and it showed promising results. The thermal degradation behavior of thiocarbamide metal complexes were studied as well as the calculation of the kinetic data for title compounds (E_a, A, ΔH*, ΔS* and ΔG*) of thermal degradation steps has been tested utilizing two different techniques. Liver carcinoma (HePG2) and breast carcinoma (MCF-7) cytotoxicity as well as ABTS-antioxidant activities demonstrated the effective inhibitory of the Ni(II)-complex relative to other tested compounds. The antimicrobial activity of the compounds suggests that Cr(III) has the highest activity. Furthermore, the Molecular Operating Environment (MOE) program was used to calculate the binding affinity between the EGFR protein and the compounds under investigation.