中文关键词:三嗪噁二唑基吡唑衍生物蛋白酪氨酸磷酸酯酶1B细胞分裂周期25磷酸酯酶B抑酶活性原子类型电拓扑态指数构效关系 英文关键词:triazinyl-oxadiazolyl-pyrazole derivativeprotein tyrosine phosphatase 1Bcell division cycle 25phosphataseBinhibitory enzyme activityelectrotopological state indice of atom typequantitative structure-activity relationship 基金项目:

作者	单位	E-mail
岳玮	徐州工程学院化学化工学院	yuewei@xzit.edu.cn
何红梅	徐州工业职业技术学院
冯长君	徐州工程学院化学化工学院	fengcjxznu@jsnu.edu.cn

摘要点击次数:1196 全文下载次数:0 中文摘要: 基于拓扑化学理论,原子类型电拓扑态指数(M_k)被用于表征18种三嗪噁二唑基吡唑衍生物的化学微环境。采用最佳变量子集回归方法,分别建立上述化合物对蛋白酪氨酸磷酸酯酶1B(PTP1B)、细胞分裂周期25磷酸酯酶B (Cdc25B)的抑酶活性(P_t、C_d)与M_k的定量构效关系(QSAR)模型。它们的最佳三元QSAR模型的判定系数(R₂)依次为0.896、0.828,逐一剔除法交叉验证相关系数(R_cv2)依次为0.830、688。经R_cv2、V_IF、F_T、A_C等检验,该模型具有良好的稳健性及预测能力。模型显示, 影响P_t、C_d的因素,既有不同的结构基团(－CH₃、－O－、－NH₂和芳环中－N=),也有相同的因素(芳环中－C=)。 英文摘要: Based on topological chemical theory, electrotopological state indice(M_k) of atom type were used to describe the chemical microenvionment of 18 triazinyl-oxadiazolyl-pyrazole derivatives. The Quantitative Structure-Activity Relationship(QSAR) models for the inhibitory enzyme activities(P_t, C_d) of above compounds to protein tyrosine phosphatase 1B(PTP1B) and cell division cycle 25 phosphatase B(Cdc25B) was developed based on the M_k and leaps-and-bounds regression, respectively. The coefficient of multiple determination(R₂) and cross-validated coefficient of multiple determination (R_cv2) of leave-one-out (LOO) of the optimal three variable QSAR model for P_t were 0.896, 0.830, respectively. R₂ and R_cv2 of the optimal three variable QSAR model for C_d were 0.828, 0.688, respectively. The QSAR model has both favorable estimation stability and good prediction capability by R_cv2, V_IF, F_T, A_C tests. The models show that dominant influence factors of P_t, C_d are different structural groups (－CH₃, －O－, －NH₂ and－N= in aromatic rings) as well as the same factors (－C= in aromatic rings).. 查看全文查看/发表评论下载PDF阅读器 相关附件：版权转让声明书 -->