肾素抑制剂的QSAR研究。

Drug design and delivery Pub Date : 1989-12-01
S P Gupta, J K Gupta, A N Nagappa, V Jagannathan, D Gangwal
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引用次数: 0

摘要

研究了一系列血管紧张素原活性位点的链修饰肽类似物的定量构效关系(QSAR)。这些肾素抑制剂的活性与Kier的一级价分子连接指数(1 chi v)和分子的分子量(MW)显著相关。活性与分子的范德华体积(Vw)关系不大,与分子的疏水性(log P)关系不大。这些发现表明,抑制剂分子与酶之间存在强烈的分散相互作用,而疏水性在相互作用中起作用很小。
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A QSAR study on renin inhibitors.

Quantitative structure-activity relationships (QSAR) were studied in a series of chain-modified peptide analogues of the active site of angiotensinogen. The activity of these renin inhibitors was found to be significantly correlated with Kier's first-order valence molecular connectivity index (1 chi v) and with the molecular weight (MW) of the molecules. The activity was less well correlated with the van der Waals volume (Vw), and not at all with the hydrophobic character (log P) of the molecules. These findings suggest that there is a strong dispersion interaction between the inhibitor molecules and the enzyme, and that hydrophobicity plays little part in the interaction.

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