人类A_3腺苷受体配基稠合1,2,4-三唑并[1,5-c]嘧啶衍生物的3D-QSAR研究  

3D-QSAR Study of Fused 1,2,4-Triazolo1,5-cpyrimidine Derivatives as Human Adenosine A_3 Receptor Ligands

作　　者：黄莉[1] 唐赟[1] 叶德泳[1] 

机构地区：[1]复旦大学药学院药物化学教研室,上海200032

出　　处：《复旦学报（医学版）》2005年第6期665-668,F0002,共5页Fudan University Journal of Medical Sciences

摘　　要：目的建立人类A3腺苷受体配基稠合1,2,4-三唑并[1,5-c]嘧啶衍生物的三维定量构效关系,为设计高活性的该类化合物提供依据。方法利用比较分子场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)建立39个该类化合物的三维定量构效关系模型。结果CoMFA和CoMSIA模型均有良好的预测能力,但CoMSIA模型包含的力场较全面,给出信息更丰富。结论CoMSIA模型可为该系列化合物的进一步结构改造提供指导。Purpose To build three-dimensional quantitative structure-activity relationship （3D-QSAR） model of a series of fused 1,2,4-triazolo[1,5-c]pyrimidine derivatives reported as selective human adenosine A3 receptor ligands. Methods Both CoMFA and CoMSIA methods were used to construct models of 3D-QSAR. Results Both CoMFA and CoMSIA models have good predictive capabilities to analogous. However, CoMSIA model could give more information due to more fields involved. Conclusions Our CoMSIA model could provide some insights into the design of this series of compounds with higher affinity.

关 键 词：三维定量构效关系 比较分子场分析 比较分子相似性指数分析 人类A3腺苷受体配基 

分 类 号：R979.1[医药卫生—药品]