Promoting antihepatocellular carcinoma activity against human HepG2 cells via pyridine substituted palladium complexes: in vitro evaluation and QSAR studies

Bis(4-(4-nitrobenzyl)pyridine)dichloropalladium(II), [PdCl₂L¹₂], bis(2-amino-5-bromopyridine)dichloropalladium(II), [PdCl₂L²₂], bis(2,4-dimethylpyridine)dichloropalladium(II), [PdCl₂L³₂], bis(3,4-dimethylpyridine)dichloropalladium(II), [PdCl₂L⁴₂] were prepared. The spectroscopic techniques (FT-IR and ¹H-NMR, ¹³C-NMR) were used to characterize the compounds. Theoretical calculations were used to validate the experimental results. The LanL2DZ-based DFT/B3LYP method was used to define the most stable possible molecular structure for the complexes. Potential energy distribution analysis was performed to determine the theoretical vibration bands of the complexes. Molecular electrostatic potential maps, boundary molecular orbitals and Mulliken charge distribution were used to determine the active sites of the molecules. The interaction mechanisms between the complexes and liver cancer protein were investigated via molecular docking. The study on the antiproliferative effects of these complexes on hepatocellular carcinoma cells (HepG2) showed that they are potent candidates for use against this liver cancer cell line.