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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: To establish a quantitative structure-activity relationship model between the molecular structure of Chinese medicinal herb and the transmission / rejection rate of the ultrafiltration membrane, taking the two main pharmacologically active substances of alkaloids and iridoids in the aqueous extract of Chinese traditional medicine as the research object , In order to explore the ultrafiltration mechanism of traditional Chinese medicine aqueous extract, laying a foundation for the optimal design of the traditional Chinese medicine membrane technology application system. Methods: The permeation rate of eight alkaloids and iridoid compounds by ultrafiltration membranes of three different materials with molecular weight cut-off of 1 000 was determined. Partial least square method and support vector machine were used to establish the membrane permeability The correlation model between pass rates and structural parameters. Results: Partial least square method and support vector machine method were used to establish the quantitative structure-activity relationship models of three kinds of ultrafiltration membranes for eight compounds with good correlation coefficients of above 0.9. Model inclusion parameters include LUMO, AlogP, CMR and K & H2. CONCLUSION: The ultrafiltration membrane does not have a simple linear correlation between the transmissivity of eight alkaloids and iridoid compounds and the relative molecular mass of the compounds. The electronic gain / loss, hydrophilicity / hydrophobicity, and spatial structure of the compounds Its ultrafiltration membrane transmittance of the greatest impact.