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首页> 美国卫生研究院文献>other >Synthesis Physicochemical Studies Molecular Dynamics Simulations and Metal-Ion-Dependent Antiproliferative and Antiangiogenic Properties of Cone ICL670-Substituted Calix4arenes
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Synthesis Physicochemical Studies Molecular Dynamics Simulations and Metal-Ion-Dependent Antiproliferative and Antiangiogenic Properties of Cone ICL670-Substituted Calix4arenes

机译：合成物理化学研究分子动力学模拟和金属离子依赖性抗增殖和锥形ICL670取代胶的抗血管性能4芳烃

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Iron chelators, through their capacity to modulate the iron concentration in cells, are promising molecules for cancer chemotherapy. Chelators with high lipophilicity easily enter into cells and deplete the iron intracellular pool. Consequently, iron-dependent enzymes, such as ribonucleotide reductase, which is over-expressed in cancer cells, become nonfunctional. A series of calix[4]arene derivatives substituted at the lower rim by ICL670, a strong FeIII chelator, have been synthesized. Physicochemical properties and antiproliferative, angiogenesis, and tumorigenesis effects of two calix[4]arenes mono- (>5a) or disubstituted (>5b) with ICL670 have been studied. These compounds form metal complexes in a ratio of one to two ligands per FeIII atom as shown by combined analyses of the protometric titration curves and ESIMS spectra. The grafting of an ICL670 group on a calix[4]arene core does not significantly alter the acid–base properties, but improves the iron-chelating and lipophilicity properties. The best antiproliferative and anti-angiogenic results were obtained with calix[4]arene ligand >5a, which possesses the highest corresponding properties. Analyses of molecular dynamics simulations performed on the two calix[4]arenes provide three-dimensional structures of the complexes and proved >5a to be the most stable upon complexation.
机译：铁螯合剂通过其调节细胞中铁浓度的能力，成为用于癌症化学疗法的有前途的分子。高亲脂性的螯合剂容易进入细胞并耗尽铁的细胞内池。因此，在癌细胞中过表达的铁依赖性酶，例如核糖核苷酸还原酶变得无功能。合成了一系列杯状[4]芳烃衍生物，其下边缘被ICL670（一种强Fe III 螯合剂）取代。研究了使用ICL670的两个杯[4]芳烃单-（> 5a ）或双取代（> 5b ）的理化性质以及抗增殖，血管生成和肿瘤发生的作用。这些化合物以每个Fe III 原子一到两个配体的比例形成金属配合物，这是通过对滴定滴定曲线和ESIMS光谱的综合分析所显示的。在杯[4]芳烃芯上接枝ICL670基团不会显着改变酸碱性质，但改善了铁螯合和亲脂性质。杯[4]芳烃配体> 5a 具有最佳的抗增殖和抗血管生成作用，其具有最高的相应性能。在两个杯[4]芳烃上进行的分子动力学模拟分析提供了配合物的三维结构，并证明> 5a 在配合时最稳定。

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