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首页> 外文期刊>Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents >Partition coefficient determination of a series of isoindolines-2-substituted and its correlation with their antiproliferative activity on HeLa cells
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Partition coefficient determination of a series of isoindolines-2-substituted and its correlation with their antiproliferative activity on HeLa cells

机译：一系列被2取代的异吲哚啉的分配系数测定及其与对HeLa细胞的抗增殖活性的关系

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摘要

In this study, the partition coefficients (Log P) of two series of isoindolines-2-substituted were calculated from the equation obtained for the multilinear correlation between the electronic properties: the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies, and the steric property volume, and the experimental Log P values were determined for some representative isoindolines. Log P values calculated under quantum chemistry were compared with Log P values obtained by the Log P calculation software ALOGPS 2.1 server; the Log P values calculated showed a better correlation with experimental Log P values than those obtained by means of the software. Log P values calculated were also correlated with the antiproliferative activity of some isoindolines-2-substituted determined on HeLa cells, and the correlation obtained shows a quadratic relationship between Log P values calculated and the antiproliferative activity of isoindolines-2-substituted, suggesting a significant effect of Log P values on biological activity of isoindolines.
机译：在这项研究中，根据电子性质之间的多线性相关性：最高占据的分子轨道和最低的未占据的分子轨道能量，以及电子能之间的多线性相关关系，计算了两个2-取代的异吲哚啉系列的分配系数（Log P）。确定一些代表性的异二氢吲哚的空间位阻体积和实验Log P值。将在量子化学条件下计算出的Log P值与通过Log P计算软件ALOGPS 2.1服务器获得的Log P值进行比较;与通过软件获得的Log P值相比，计算得出的Log P值与实验Log P值具有更好的相关性。计算得出的Log P值还与在HeLa细胞上测定的某些异吲哚啉-2-取代的抗增殖活性相关，所获得的相关性显示计算出的Log P值与异吲哚啉-2-取代的抗增殖活性之间呈二次关系，这表明P值对异吲哚啉生物活性的影响。

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