Promising bio-active complexes of platinum(II) and palladium(II) derived from heterocyclic thiourea: Synthesis, characterization, DFT, molecular docking, and anti-cancer studies

Abstract

Four Platinum(II) and Palladium(II) heterocyclic thiourea complexes have been prepared; [Pt(CPPT)2](1), [Pd(CPPT)2](2), [Pt(MPPT)2](3), and [Pd(MPPT)2](4) (Where HCPPT=1-(5-chloropyridin-2-yl)-3-phenylthiourea, HMPPT=1-(3-methylpyridin-2-yl)-3-phenylthiourea). Both the ligands and the complexes were characterized by different spectroscopic techniques including: FT-IR, 1H, 13C-{1H} NMR and Mass spectroscopy. The spectroscopic data analysis suggested that the complexes (1–4) adopt a square planar geometry with cis-configuration of platinum and trans- configuration of Palladium complexes. Antiproliferative data indicated that palladium(II) complexes exerted a potent cytotoxic activity in comparison with platinum(II) complexes. Among all tested complexes, [Pd(MPPT)2] exhibited a promising activity with an IC50 value of 10.44 and 17.7 µM against colon cancer cell lines (LoVo) and breast cancer cell lines (MCF-7) respectively. Theoretical calculations were applied to estimate the physical properties and the inhibition activity of cancer cells by docking. Gaussian 09 software with 6-311G (d, p) basis set was used for theoretical study. Furthermore, quantum chemical parameters of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), dipole moment, energy gap and other parameters were used to evaluate the complexes activity. MGL tools and DSV software were used to test the complexes inhibitions of breast cancer by blocking the damage cells.