拓扑集成指数与TIBO类衍生物构效关系的研究  

The QSAR research of the TIBO derivative and topological integration index

作　　者：堵锡华[1] 冯长君[2] 

机构地区：[1]徐州教育学院化学系,江苏徐州221006 [2]徐州师范大学化学系,江苏徐州221116

出　　处：《计算机与应用化学》2007年第12期1667-1670,共4页Computers and Applied Chemistry

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

摘　　要：4H-甲基咪唑苯二氮(?)酮(TIBO)类衍生物是抗爱滋病的一种新药,分子连接性指数是经证明应用广泛、较为成功的一种指数,本文定义并计算了TIBO类衍生物原子的特征值δi,利用量子化学计算方法,建构新的拓扑集成指数G和分子连接性指数mX,基于多元回归技术建立的对TIBO类衍生物药物的油水分配系数,作出精确估算和预测的定量结构-活性相关关系,得到的多元回归方程为:logP=0.782 G-0.1430X+0.2312X-3.829,估算的平均相对误差为2.53%。为了检验模型的稳定性和预测能力,做了留一法交互校验,预测平均相对误差为3.40%。该模型相关系数高,稳定性好,预测能力强。Compounds of TIBO derivative are known as a set of new drugs for anti-AIDS. The molecular connectivity index was proved to be one of the most successful and widely used indexs. Atomic characteristic value 5, of TIBO reverse transcriptase inhibitors were defined and calculated, then we calculated them by AMI to acquire a now topological integration index G and molecular connectivity index mX. QSAR for estimating logP of TIBO derivative were developed based on multiple regression and the regression equations were proposed as follows; logP =0. 782G-0. 1430X+0. 2312X -3. 829,with mean relative error of 2. 53%. In order to test the equation stability and prediction ability of the model, it is essential to perform a cross validation ( CV)procedure. Satisfactory CV results have been obtained by using one external predicted sample every time with high correlation coefficients, with mean relative error of 3. 40% . And the QSAR models have high relative coefficients, good stability and good predictability.

关 键 词：拓扑集成指数 分子连接性指数 抗HIV-1抑制剂 油水分配系数 定量结构-活性相关 

分 类 号：O641[理学—物理化学]