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首页> 外文期刊>Journal of biological inorganic chemistry: JBIC: a publication of the Society of Biological Inorganic Chemistry >Platinum(II) complexes of imidazophenanthroline-based polypyridine ligands as potential anticancer agents: synthesis, characterization, in vitro cytotoxicity studies and a comparative ab initio, and DFT studies with cisplatin, carboplatin, and oxaliplatin
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Platinum(II) complexes of imidazophenanthroline-based polypyridine ligands as potential anticancer agents: synthesis, characterization, in vitro cytotoxicity studies and a comparative ab initio, and DFT studies with cisplatin, carboplatin, and oxaliplatin

机译：铂（II）基于咪唑啉吡啶的聚吡啶配体作为潜在抗癌剂的复合物：合成，表征，体外细胞毒性研究和比较AB初始，以及与顺铂，卡铂和Oxaliplatin的DFT研究

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摘要

The synthesis of the platinum(II) complexes, [Pt(AIP)(bpy)](PF6)(2) (1) and [Pt(PIP)(phen)](PF6)(2) (2), of anthracene- and pyrene-conjugated imidazophenanthroline ligands and their in vitro cytotoxicity toward the fibroblast cells and the HeLa cell lines are reported. MTT assay demonstrates their cytotoxicity against the HeLa cell lines with the IC50 values of 1.35 and 1.56 A mu M, respectively, and the cytotoxicity profiles indicate that the HeLa cell lines show more activity than the fibroblast cells. Trypan blue assay highlights significant damage on the HeLa cell lines with a pronounced reduction on their clonogenicity. AO/EB staining shows marked morphologic signs of apoptosis in a dose-dependent manner and the LDH and DNA laddering assays also lend support to the cytotoxicity of the complexes. The molecular docking study reveals that the complexes interact with DNA through hydrogen bonding. The TD-DFT energy-optimized structures of the complexes show that the platinum(II) center has a slightly distorted square-planar geometry. The TD-DFT modelled LUMOs receive major contributions from the platinum d-orbitals, while the HOMOs are delocalized largely on the anthracenyl- and pyrenyl ligands, resulting in the LMCT transition at 352 nm. The structural, bonding, electronic, and optical properties of the complexes 1 and 2 reported in the present work and that of [Pt(AIP)(phen)](PF6)(2) (3) and [Pt(PIP)(bpy)](PF6)(2) (4), reported by us recently, and the approved drugs cisplatin, carboplatin, and oxaliplatin are described in the light of the optimized geometries, Delta E (HOMO-LUMO), polarizability (alpha), hyperpolarizability (beta), Mulliken negativities, and dipole moments computed from the ab initio and DFT computational studies.
机译：蒽（ii）络合物的合成，[Pt（AIP）（BPY）]（PF6）（2）（2）（1）和[Pt（PIP）（PF6）]（PF6）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）（2）），的蒽 - 据报道 - 据报道 - 据报道 - 和芘 - 缀合的咪唑苯二酚配体及其对成纤维细胞和HeLa细胞系的体外细胞毒性。 MTT测定分别证明了它们的细胞毒性，其分别具有1.35和1.56A mu m的IC 50值，并且细胞毒性谱表明Hela细胞系显示比成纤维细胞更多的活性。台盼蓝色测定突出了Hela细胞系的显着损伤，并在其克隆原性上减少。 AO / EB染色以剂量依赖性方式显示出凋亡的标记的形态学迹象，LDH和DNA梯形测定也为复合物的细胞毒性提供支持。分子对接研究表明，复合物通过氢键与DNA相互作用。复合物的TD-DFT能量优化结构表明，铂（II）中心具有略微扭曲的方形平面几何形状。 TD-DFT建模的Lumos从铂D-轨道接收主要贡献，而HomoS在很大程度上将其倒置在蒽基和芘基配体上，导致352nm处的LMCT过渡。在本作工作中报告的络合物1和2的结构，粘合，电子和光学性质及[Pt（AIP）（Phen）]（PF6）（2）（3）和[Pt（PIP）（BPY） ）]（PF6）（2）（4），美国最近报道，以及批准的药物顺铂，卡铂和oxaliplatin被描述为优化的几何形状，ΔE（Homo-Lumo），极化性（α），从AB Initio和DFT计算研究中计算的高分子化（β），Mulliken否定性和偶极矩。

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