Thermodynamic analysis of structure-activity relationships of drugs. Prediction of optimal structure.
Thermodynamic analysis of structure-activity relationships of drugs. Prediction of optimal structure.
复制标题
药物构效关系的热力学分析。
DOI：
10.1002/jps.2600591003
复制
发表时间：
1970
影响因子：
3.8
通讯作者：
S. Davis
中科院分区：
文献类型：
--
作者：
T. Higuchi;S. Davis
A new quantitative and comprehensive approach relating structures of congeneric drugs to their relative biological activities is presented. The analysis is derived on the basis that structure-activity relationships represent a family, a different situation applying to each phenomenon such as drug absorption, drug transport, drug transformation, and drug excretion. The present treatment considers the relationship under equilibrium or quasiequilibrium conditions, thus permitting rigorous thermodynamic treatment. On the basis of the effect of structural changes on the distributive tendencies of the drug in various body tissues, including the receptor site, relationships have been derived which are surprisingly in good agreement with available experimental data. The approach suggests a rational way to predict the degree of lipophilicity which would result in maximal activity.
