截留相对分子质量1000的超滤膜对生物碱和环烯醚萜类物质的透过率及其定量构效关系研究  

Study on transmission rate and quantitative structure-property relationships of alkaloids and iridoid compounds on UF membranes with MWCOS of 1000

作　　者：董洁[1] 郭立玮[1] 李玲娟[2] 袁友浪[3] 

机构地区：[1]南京中医药大学药学院,江苏南京210029 [2]南京中医药大学信息技术学院,江苏南京210029 [3]上海大学理学院化学系,上海200444

出　　处：《中国中药杂志》2011年第2期127-131,共5页China Journal of Chinese Materia Medica

基　　金：国家自然科学基金项目(30873449);南京中医药大学基础研究项目(08XYC05)

摘　　要：目的:以中药水提液中生物碱、环烯醚萜两大类主要药效物质为研究对象,初步建立中药药效物质分子结构和超滤膜透过/截留率间的定量构效关系模型,为探讨中药水提液超滤机制,对中药膜技术应用系统进行优化设计奠定基础。方法:测定截留相对分子质量1 000的3种不同材质的超滤膜对8种生物碱和环烯醚萜类化合物的透过率,优选偏最小二乘法、支持向量机等方法建立化合物膜透过率与结构参数之间的相关性模型。结果:采用偏最小二乘法、支持向量机法建模,分别得到3种超滤膜对8种化合物的定量构效关系模型,相关系数较好,均在0.9以上。模型入选参数包括最低未占据分子轨道(LUMO),油水分配系数(AlogP),分子折射率(CMR),分子连接性指数(K&H2,K&H3)。结论:超滤膜对8种生物碱与环烯醚萜类化合物的透过率与化合物相对分子质量间并不是呈简单的线性相关,化合物的得失电子能力、亲水/疏水性以及空间结构对其超滤膜透过率影响最大。Objective： Taking alkaloids and iridoid as the study,relationships of quantitative molecular structure and transmission rate on UF membrane were developed initially at exploring the mechanism of UF in Chinese herb decodtion and to lay a foundation for the optimal design of membrane technology in the production of Chinese drugs preparation.Method： The transmission rate of eight alkaloids and iridoid compounds in three UF membranes was determined,and quantitative structure-property relationships between quantitative molecular structure and transmission rate were developed by the data mining method of PLS or SVM.Result： Quantitative structure-property relationship models of three membranes were developed by the data mining method of PLS or SVM,correlation coefficients were all greater than 0.9.The parameters in the models included LUMO,AlogP,CMR,K＆H2,K＆H3.Conclusion： The relationship of UF transmission rate of these eight compounds and their molecular weight are not simply linearly dependent,the main factors which affect the UF transmission rate are capacity of gain or loss electron,hydrophilicity or hydrophobic and compound spatial structure.

关 键 词：生物碱 环烯醚萜 超滤 构效关系 

分 类 号：R284.1[医药卫生—中药学]