雌二醇衍生物类药物的定量构效关系研究  

The QSAR Research on Drugs of Estradiol Derivatives

作　　者：唐自强[1] 堵锡华[1] 

机构地区：[1]徐州教育学院化学系,徐州221006

出　　处：《湖南师范大学自然科学学报》2006年第3期65-68,共4页Journal of Natural Science of Hunan Normal University

基　　金：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(200506HX01)

摘　　要：为了研究雌二醇衍生物药物的构效关系,以分子拓扑学点价为基础,定义并计算了雌二醇衍生物药物的原子特征值iδ,由iδ建构新的价连接性指数及其倒指数,得到了它们与26种雌二醇衍生物药物的摩尔折射率的三元回归方程为:MR=0.251 40LA-0.025 21LA+0.074 80LB-8.925 8.它们与22种雌二醇衍生物药物的相对亲和力的三元回归方程为:lg(RBA)=15.496 80L0.A1-19.425 41L0A.1-34.728 50L0B.1+53.804 8.两个方程的相关系数均在0.95以上,对药物分子的折射率和相对亲和力的计算结果表明,计算值与实验值的一致性令人满意.To QSAR research on drugs of estradiol derivatives. Atomic characteristic value δi of estradiol derivatives were defined and calculated based on the vertex degree of molecular topology. The value connectivity index and its inverse index were set up with thai. The Mole refractive index （MR） ,for the 26 estradiol derivatives , are correlated with this connectivity indices, the multiple regression equations were proposed as follows：MR = 0.251 4^0 LA -0.025 2^1 L A ＋ 0.074 8^0 LB -8.925 8 The Relative binding affinities（RBA）, for the 22 estradiol derivatives, are also correlated with this connectivity indices, the multiple regression equations were proposed as follows： lg（RBA） = 15. 496 8^0 LA^0.1 - 19. 425 4^1 LA^0.1 - 34. 728 5^0LB^0.1 ＋ 53.804 8 The results show that all the correlation coefficients are larger than 0.95. The calculated results showed that the calculated MR and lg（RBA）of estradiol derivatives drugs are in good agreement with the experimental data.

关 键 词：价连接性指数 雌二醇衍生物 相对亲和力 摩尔折射率 定量结构-活性相关 

分 类 号：R587.1[医药卫生—内分泌]