ACEI的分子结构与摩尔折光率的定量关系  

The Quantitative Relationship Between Molecular Structure and Mole Refractive Index of Angiotensin Converting Enzyme Inhibitors

作　　者：堵锡华[1] 冯长君[2] 

机构地区：[1]徐州工程学院化学化工学院,中国徐州221006 [2]徐州师范大学化学系,中国徐州221116

出　　处：《湖南师范大学自然科学学报》2007年第3期80-83,F0003,共5页Journal of Natural Science of Hunan Normal University

基　　金：江苏省"青蓝工程"科研基金资助项目(QL20072);徐州市科技情报研究计划项目(20058217);徐州教育学院院长基金研究项目(200612HX001)

摘　　要：分子结构表征是当代药物分子设计与药效评价中不可缺少的重要技术,为了建构拓扑指数回归模型,研究了血管紧张素转换酶抑制剂(ACEI)的分子结构与摩尔折光率的关系,利用量子化学AM1算法获得了拓扑系列指数,建立了能预测血管紧张素转换酶抑制剂摩尔折光率的定量结构-性质关系模型,得到多元回归方程为:MR=26.4421Χ-19.3032Χ+18.4563ΧC-1.9291K-0.421,估算的平均相对误差为1.53%,估算结果和实验值基本吻合.Molecular structural characterization is an important and indispensable technique in modern drug molecular design and evaluation of pharmacological profiles. This paper introduces regression model based on topological index for the study of the relationship between structure and mole refractive index of angiotensin converting enzyme inhibitor （ACEI）.. We calculated them by AM1 to acquire some topological index ^mX,^m K and Em, QSPR model, which could predict mole refractive index of ACEI, are established using the index, the regression equations is proposed as follows ： MR = 26.442^1X- 19.303^2X ＋ 18.456^3Xc - 1.929^1 K- 0.421 ,with mean relative deviation is 1.53% .The results show that the model developed can make a better agreement between predicted and observed values of .MR.

关 键 词：拓扑指数 摩尔折光率 血管紧张素转换酶抑制剂 正辛醇/水分配系数 定量结构-性质相关 

分 类 号：R972[医药卫生—药品]