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3D-QSAR研究

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.

3D-QSAR Study of Fused 1,2,4-Triazolo[1,5-c] pyrimidine Derivatives as Human Adenosine A3 Receptor Ligands

Purpose To build three-dimensional quantitative structure-activity relationship (3D-QSAR) model of a series of fused 1,2,4-triazolo1,5-cpyrimidine derivatives reported as selective human adenosine A_3 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.