化合物膜水分配系数的QSPR研究和分子三维参数表征  

QSPR study and three-dimensional descriptor characterization of membrane-water partition coefficient of compounds.

作　　者：胡桂香[1] 邹建卫[1] 曾敏[1] 张兵[1] 金海晓[1] 俞庆森[1] 

机构地区：[1]浙江大学宁波理工学院分子设计与营养工程市重点实验室,浙江宁波315104

出　　处：《浙江大学学报（理学版）》2005年第5期558-561,566,共5页Journal of Zhejiang University（Science Edition）

基　　金：宁波市博士基金资助项目(2004A610018)

摘　　要：利用多元线性回归和偏最小二乘分析方法,研究分子表面静电势参数,VolSurf参数与双十四酰基磷脂酰基胆碱(DMPC)-水分配系数之间的定量结构-性质关系(QSPR),均得到较好的结果.分子表面静电势参数分析表明化合物分子表面上负的静电势越分散,越倾向于分配在水相中;与水分子的作用越强,越有利于分配在水相中.此外,具有较大体积和偶极密度的分子倾向于分配在弱极性相中.VolSurf参数分析表明大体积的分子易于分配在DMPC中;分子表面亲水区域较大的分子则倾向于分配在水相中.两个方程中的重要参数之间有较高的相关性,且与DMPC-水分配系数相关性一致.Quantitative structure-property relationships （QSPR） between the dimyristoyl phosphatidyl choline （DMPC） - water partition coefficient and the descriptors derived from molecular surface electrostatic potential and VolSurf parameters were studied with the multiple linear regression method and partial least square analysis techniques. Good results were obtained. It was shown that compounds with dispersed negative electrostatic potential have strong interaction with water molecules and will be prone to be distributed in water phase; molecules with large volume and dipole density are apt to be distributed in the DMPC phase. The analysis of VolSurf parameters demonstrates that molecules with large volume exist in DMPC readily and those with large hydrophilie regions in water. Furthermore, the introduced major descriptors in the two equations possess high correlation and their relationships with DMPC-water partition coefficient are in accordance with each other.

关 键 词：DMPC 分配系数 表面静电势 VOLSURF QSPR 

分 类 号：O641[理学—物理化学]