抗癌新药德氮吡格及其衍生物的定量构效关系  

Quatitative Structure-Activity Relationship for Novel Antitumour Drug Tetraznbigen and Its Derivatives

作　　者：朱必敏[1] 孙立力[1] 彭杨[1] 余瑜[1] 

机构地区：[1]重庆医科大学药学院,重庆市渝中区医学院路1号400016

出　　处：《光谱实验室》2013年第5期2447-2451,共5页Chinese Journal of Spectroscopy Laboratory

摘　　要：按氢分类的分子电性距离矢量(Hydrogen-association classified molecular electronegafivitydistance v ector,H-M ED V)是由4种类型原子间的相互作用得到的一种描述分子二维结构的拓扑描述子。本文根据H-MEDV来研究创新构型抗肿瘤药物德氮吡格(TNBG)及其衍生物活性与其结构之间的关系,利用多元线性回归和逐步回归,建立的4变量模型的相关系数R=0.862。对筛选后建立的模型用留一法交互检验的结果为RCV=0.713,结果表明模型具有较好的预测能力和稳定性。Hydrogen-association classified molecular eleetronegafivity-distance vector, based on the two-dimensional topological structure ;and consists of 10 parameters which express the interaction between four types of atoms. Structure-activity relationship for novel antitumour drug tetraznbigen and its derivatives was studied based on H-MEDV ih this paper. Quatitative structure-activity relationship （QSAR） model was constructed by multiple linear regression （MLR） and stepwise multiple regression （SMR）. The correlation coefficient （R） is 0. 862. Crossvalidation was performed by leave-one-out procedure （LOO） and the correlation coefficient is 0. 713. It showed good performance in predictability and reliability.

关 键 词：氢分类的分子电性距离矢量 德氮吡格及其衍生物 定量构效关系 

分 类 号：O656.4[理学—分析化学] R979.1[理学—化学]