Triazole-based Mn(II), Fe(II), Ni(II), Cu(II) and Zn(II) complexes as potential anticancer agents – Physicochemical properties, in silico predictions and in vitro activity

A series of solid-state coordination compounds of Mn(II), Fe(II), Ni(II), Cu(II) and Zn(II) with 5-((1-methyl-pyrrol-2-yl)methyl)-4-(2-chlorophenyl)-1,2,4-triazoline-3-thione as a ligand were synthesized and studied in terms of their chemical composition (elemental analysis, ICP), spectroscopic properties (FTIR) and magnetic measurements. Single crystal X-ray diffraction analysis (SC-XRD), HRMS and NMR studies were carried out to confirm the structure of the organic ligand. Its biological potential was evaluated in silico, using molecular docking studies and ADME analysis. The anticancer activity of all five metal complexes and the organic ligand were tested in vitro against A549 and HT-29 cancer cells. We found that the metal complexes in general exhibited better anticancer activity in comparison with the free ligand, with the Cu(II) complex exhibiting the highest activity against both tested cell lines.