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.

Novel benzoylthiourea derivatives had differential anti-inflammatory photodynamic therapy potentials on in vitro stimulated mammalian macrophages.

Novel benzoylthioureas, N-((5-chloropyridin-2yl)carbamothioyl)benzamide, (HL1), N-((2-chloropyridin-3yl)carbamothioyl)benzamide, (HL2), N-((5-bromopyridin-2yl)carbamothioyl)benzamide, (HL3) and N-(Naphthalene-1-yl(phenyl)carbamothioyl)benzamide, (HL4), were synthesized. Their characterizations were made by FT-IR,1H NMR and 13C NMR spectrophotometric analysis. Single crystal X-ray diffraction measurements were conducted to determine the crystal structure of HL1 and HL4.  The HL1 crystallization conditions are: in the monoclinic crystal system with P21/c space group, Z = 2, a = 8.118(2) Å, b = 12.056(3) Å, c = 13.753(4) Å. HL4crystallization conditions are: in the orthorhombic crystal system with Pbca space group, Z = 8, a = 19.597(9) Å, b = 8.270(4) Å, c = 24.299(11) Å. Investigation of photodynamic and antiinflamatory effects of these compounds revealed that they are potent adducts. Using these derivatives, mammalian macrophages were stimulated with LPS to test their anti-inflammatory activity. Based on pro-inflammatory cytokine production levels, the photodynamic anti-inflammatory activity of these adducts were found to differ. Our results showedthat benzoylthioureas can be used as potential photodynamic therapy agents to suppress the excessive inflammatory reactions encountered in autoimmune and inflammatory disorders.