Dvorsky R, Balaz S, Sawchuk R J
Department of Biochemical Technology, Slovak Technical University, Bratislava, Slovakia.
J Theor Biol. 1997 Mar 21;185(2):213-22. doi: 10.1006/jtbi.1996.0308.
An explicit expression describing the kinetics of distribution and, in some cases, biological activity in drugs and other anthropogenic chemicals in a four-compartment system consisting of a catenary chain of alternating aqueous and lipoid phases is derived. Substitution of the transport rate parameters by their appropriate relations to the reference partition coefficient converts the kinetic equations into the quantitative structure-time-activity relationship (QSTAR) or its fixed-time equivalent, QSAR. The resulting expression describes satisfactorily the published data on antibacterial activity of n-alkyl amines as a function of their hydrophobicity. The hydrophobicity-activity profile consists of two or three smoothly connected linear parts. The model can be used in drug design, pharmacokinetics, and toxicology for description of the distribution of compounds in simple biosystems and in environmental sciences to predict the fate and effects of anthropogenic chemicals in ecological systems.
推导了一个明确的表达式，用于描述由交替的水相和脂质相组成的链状四室系统中药物及其他人为化学物质的分布动力学，以及在某些情况下的生物活性。通过将传输速率参数用其与参考分配系数的适当关系进行替换，可将动力学方程转化为定量结构-时间-活性关系（QSTAR）或其固定时间等效形式QSAR。所得表达式令人满意地描述了关于正烷基胺抗菌活性随其疏水性变化的已发表数据。疏水性-活性曲线由两到三个平滑连接的线性部分组成。该模型可用于药物设计、药代动力学和毒理学，以描述化合物在简单生物系统中的分布，也可用于环境科学，以预测人为化学物质在生态系统中的归宿和影响。
