基于QSAR研究噻嗪类利尿剂的相对活性  

The Relative Activity of Thiazide Diuretics in Doping Based on QSAR

作　　者：朱利兰 Zhu Lilan(Department of Physical Education,Guangdong Industry Polytechnic,Guangzhou 510300,China)

机构地区：[1]广东轻工职业技术学院体育部

出　　处：《山东化工》2019年第20期36-37,40,共3页Shandong Chemical Industry

基　　金：项目号KJ2019-032

摘　　要：为了研究兴奋剂中噻嗪类利尿剂相对活性(Ra)的定量构效关系(QSAR),按照分子的拓扑环境编程计算了10种上述化合物的电性距离矢量(MD)。通过最佳子集回归方法,建立了相对活性(Ra)的三参数(M2、M17、M29)QSAR模型,传统相关系数(R2)与逐一剔除法交叉验证相关系数(Rcv^2)为分别为0.935、0.719。经Rcv^2、VIF、F诊断,显示良好的稳健性和预测能力。根据进入模型的3个变量可知,影响噻嗪类利尿剂相对活性的主要因素是-CH3、-CH2-、-CH<、-NH2和-NH-等结构基团。Attaching importance to natural science research is one of the development trends in the international fight against doping.In order to study the quantitative structure-activity relationship(QSAR)of the relative activity(Ra)for 10 thiazide diuretics in doping,the molecular electronegativity distance vector(MD)of above compounds was calculated by program according to molecular topological environment in this paper.The three-variable(M2,M17,M29)QSAR model of Ra for the compounds was constructed by using Leaps-and-Bounds regression method.The traditional correlation coefficient(R2)and cross-validated coefficient of multiple determination(Rcv^2)of leave-one-out(LOO)are 0.935 and 0.719,respectively.The result demonstrates that the model is robustness and good prediction ability by using Rcv^2,VIF,F tests.Form the three parameters of the model,it is known that the dominant influence factors of increased relative activity are the molecular structure fragments:-CH3,-CH2-,-CH<,-NH2 and-NH-in the molecules.

关 键 词：兴奋剂 噻嗪类利尿剂 相对活性 电性距离矢量 构效关系 

分 类 号：O626.4[理学—有机化学] G80-5[理学—化学]