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首页> 外文学位 >QUANTITATIVE RELATIONSHIPS BETWEEN CHEMICAL STRUCTURE, CHROMATOGRAPHIC RETENTION AND BIOLOGICAL ACTIVITY.
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QUANTITATIVE RELATIONSHIPS BETWEEN CHEMICAL STRUCTURE, CHROMATOGRAPHIC RETENTION AND BIOLOGICAL ACTIVITY.

机译：化学结构，色谱保留度和生物活性之间的定量关系。

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摘要

Linear free energy relationships (LFER) are employed to study the effect of molecular structure on biological activity and chromatographic retention of selected groups of substances. Hansch's extrathermodynamic approach to quantitative structure-activity relationships (QSAR) is expanded by the incorporation of multivariate statistical methods such as cluster and discriminant analyses. QSAR correlation equations were formulated for enzyme inhibition by quinazoline compounds that are considered potential anticancer drugs. For dihydrofolate reductase from both human acute lymphocytic leukemia cells and murine L1210R cells, QSAR's obtained with 50 quinazolines were similar, whereas, the inhibition of thymidylate synthetase from murine L1210S cells and from Lactobacillus casei by 33 quinazolines results in different QSAR's.;Enthalpy-entropy compensation in RPC affords a means to express the free energy change associated with the chromatographic process as a function of both the eluent composition and temperature. A method is presented to transform retention data obtained for a solute at a given temperature and solvent composition to another set of experimental conditions. This method leads to the development of a hydrophobic index system that exploits linear free energy relationships between chromatographic retention and molecular structural parameters of solute at various solvent compositions. The hydrophobic index also serves as a predictor of the elution order of the sample components on the basis of their molecular structures thus optimizes the design of chromatographic system, besides characterizes the hydrophobic properties of biological substances for use in QSAR studies and hence drug design.;Recent advances in both instrumentation and methodology of high-performance liquid chromatography (HPLC) facilitate the reliable measurement of certain physico-chemical properties rapidly and efficiently. Reversed-phase chromatography (RPC) with octadecyl-silica as the stationary phase is employed to investigate quantitative structure-retention relationships (QSRR) for quantifying certain molecular properties and predicting chromatographic retention. It is found that chromatographic retention increments measured on different octadecyl-silica columns are collinear for various substituents of catecholamine molecules, thus retention data obtained from one column can be used to calculate the magnitude of retention time in another RPC system as long as the eluent composition is the same.
机译：线性自由能关系（LFER）用于研究分子结构对选定物质组的生物活性和色谱保留率的影响。结合多变量统计方法（例如聚类分析和判别分析），扩展了Hansch的定量构效关系（QSAR）的热外动力学方法。制定了QSAR相关方程，以抑制被认为是潜在抗癌药物的喹唑啉化合物对酶的抑制作用。对于来自人类急性淋巴细胞白血病细胞和鼠L1210R细胞的二氢叶酸还原酶，用50种喹唑啉获得的QSAR相似，而33种喹唑啉对鼠L1210S细胞和酪乳杆菌对胸苷酸合成酶的抑制作用则导致了不同的QSAR。 RPC中的补偿提供了一种手段，可以将与色谱过程相关的自由能变化表示为洗脱液组成和温度的函数。提出了一种将给定温度和溶剂组成下的溶质保留数据转换为另一组实验条件的方法。此方法导致开发了疏水指数系统，该系统利用了色谱保留率与溶质在各种溶剂组成下的分子结构参数之间的线性自由能关系。疏水指数还可以根据其分子结构预测样品组分的洗脱顺序，从而优化色谱系统的设计，并表征用于QSAR研究以及药物设计的生物物质的疏水性。高效液相色谱仪（HPLC）的仪器和方法学方面的最新进展促进了快速有效地可靠测量某些理化性质的方法。以十八烷基硅胶为固定相的反相色谱（RPC）用于研究定量结构-保留关系（QSRR），以定量某些分子性质并预测色谱保留。发现在不同的十八烷基-硅胶柱上测得的色谱保留增量对儿茶酚胺分子的各种取代基是共线的，因此，只要洗脱液组成不同，从一根色谱柱获得的保留数据可用于计算另一种RPC系统的保留时间。是一样的

著录项

  • 作者

    CHEN, BOR-KUAN.;

  • 作者单位

    Yale University.;

  • 授予单位 Yale University.;
  • 学科 Engineering Chemical.
  • 学位 Ph.D.
  • 年度 1980
  • 页码 154 p.
  • 总页数 154
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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