通过吡啶取代钯配合物，在体外评估以及定量构效关系研究中促进抗人肝细胞癌活性对HepG2细胞的影响。
Promoting antihepatocellular carcinoma activity against human HepG2 cells via pyridine substituted palladium complexes: in vitro evaluation and QSAR studies.
发表日期：2023
作者：
Öğünç Meral, Fatih Mehmet Emen, Emine Kutlu, Ruken Esra Demirdöğen, Neslihan Kaya Kinaytürk, Görkem Kismali, Şevkinaz Doğan
来源：
Cell Death & Disease
摘要：
已合成了Bis(4-(4-硝基苄基)吡啶)二氯化钯(II), [PdCl2L12], bis(2-氨基-5-溴吡啶)二氯化钯(II), [PdCl2L22], bis(2,4-二甲基吡啶)二氯化钯(II), [PdCl2L32], bis(3,4-二甲基吡啶)二氯化钯(II), [PdCl2L42]。利用光谱技术(FT-IR和1H-NMR, 13C-NMR)对化合物进行了表征。理论计算验证了实验结果。采用基于LanL2DZ的DFT/B3LYP方法定义了配合物最稳定的分子结构。通过势能分布分析确定了配合物的理论振动频带。分子静电势图、边界分子轨道和Mulliken电荷分布用于确定分子的活性位点。通过分子对接研究了配合物与肝癌蛋白之间的相互作用机制。对这些配合物在肝细胞癌细胞(HepG2)上的抗增殖作用的研究显示它们是强有力的抗击这种肝癌细胞系的候选药物。
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.© TÜBİTAK.