强心剂类固醇定量构效关系的MTD方法。

M Bohl, Z Simon
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引用次数: 0

摘要

提出了一种最小拓扑差异(MTD)方法来描述强心性类固醇Na+, K+- atp酶抑制活性的定量构效关系(QSAR)。计算考虑了20个在类固醇主链不同位置具有小取代基的地地黄苷、地高辛苷和地地黄苷衍生物。利用MTD和15 β取代基存在的指示变量,得到了r = 0.916的多重相关系数。相应的受体图显示了C11、C12、C15和C22区域的受体壁顶点。3 -和16 -取代基都含有受体腔顶点。讨论了MTD结果与内酯环构象的研究,并与以往的结构活性研究结果进行了比较。
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MTD approach to quantitative structure-activity relationships for cardiotonic steroids.

A minimal topological difference (MTD) approach is made to describe quantitative structure-activity relationships (QSAR) for the Na+, K+-ATPase inhibitory activity of cardiotonic steroids. The calculations take into account 20 derivatives of digitoxigenin, digoxigenin, and gitoxigenin with small substituents at different sites of the steroid backbone. A multiple correlation coefficient of r = 0.916 is obtained using the MTD and an indicator variable for the presence of a 15 beta substituent. The corresponding receptor map reveals receptor wall vertices in the C11, C12, C15, and C22 regions. Both 3 beta and 16 beta substituents are found to contain receptor cavity vertices. The MTD results are discussed with respect to lactone-ring conformational investigations presented and they are compared with findings of previous structure-activity studies.

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A disappearance of a 24-kDa acid-soluble protein from liver chromatin of normal and starved hens following D-galactosamine administration. Further observations on periodicities of nucleotide occurrences in natural DNA's. Reaction of fluorescein isothiocyanate with thiol and amino groups of sarcoplasmic ATPase. Formation and decay of the vanadate complex of the sarcoplasmic reticulum calcium transport protein. MTD approach to quantitative structure-activity relationships for cardiotonic steroids.
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