表皮生长因子受体酪氨酸激酶抑制剂的药效团研究(英文)  

Definition of a pharmacophore for epidermal growth factor receptor tyro- sine kinase inhibitors

作　　者：彭涛[1] 周家驹[2] 

机构地区：[1]北京联合大学信息学院,北京100101 [2]中国科学院过程工程研究所,北京100080

出　　处：《计算机与应用化学》2005年第6期431-436,共6页Computers and Applied Chemistry

基　　金：国家973基础研究发展规划项目(G19980511115)

摘　　要：根据一系列表皮生长因子受体酪氨酸激酶抑制剂的三维定量构效关系研究,得到了该类抑制剂的药效团,研究结果与Novaritis的药效团模型相当类似。药效团包括一个氢键受体,一个氢键给体,一个疏水区和一个带有氯或溴原子的苯环。该药效团对于研究表皮生长因子受体酪氨酸激酶抑制剂结构与活性的关系具有重要的意义。通过三维数据库搜索可能会得到新的先导化合物。A definition of a pharrnacophore of epidermal growth factor receptor tyrosine kinase inhibitors was carried out basing upon 3 D QSAR and receptor modeling of a series of these inhibitors. The 3D QSAR and receptor modeling result was accordant with the pharmacophore model given by the scientists at Novartis. The pharmacophore included a hydrogen bond receptor, a hydrogen bond donor, a hydrophobic area and a phenyl ring with a chlorine or a bromine atom. This pharmacophore is very useful for clarifying the structure-ac-tivity relationships of EGFR tyrosine kinase inhibitors. And some lead compounds may be acquired through three-dimensional database searching.

关 键 词：药效团 表皮生长因子受体 酪氨酸激酶抑制剂 三维定量构效关系 

分 类 号：Q555.7[生物学—生物化学]