物理化学学报 >> 2003, Vol. 19 >> Issue (09): 886 -888 .doi: 10.3866/PKU.WHXB20030923

研究简报 上一篇    

基于药效团的三维数据库搜索

彭涛;周家驹   

  1. 中国科学院过程工程研究所, 北京 100080
  • 收稿日期:2003-02-18 修回日期:2003-05-09 发布日期:2003-09-15
  • 通讯作者: 周家驹 E-mail:jjzhou@lcc.icm.ac.cn

Pharmacophore-based 3D Database Searching

Peng Tao;Zhou Jia-Ju   

  1. Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080
  • Received:2003-02-18 Revised:2003-05-09 Published:2003-09-15
  • Contact: Zhou Jia-Ju E-mail:jjzhou@lcc.icm.ac.cn

摘要: 用表皮生长因子受体酪氨酸激酶抑制剂的药效团作为提问结构在三维数据库中进行了搜索.从得到的命中结构中挑选了12个化合物用柔性受体模型方法对其活性进行了预测, 发现有2个化合物具有一定的预测活性.这2个化合物可能具有酪氨酸激酶抑制剂的活性, 可能作为先导化合物进行结构优化.

关键词: 酪氨酸激酶抑制剂, 药效团, 三维数据库搜索

Abstract: A 3D database searching was conducted with 3DFS in 3D database using the pharmacophore of epidermal growth factor receptor(EGFR) tyrosine kinase inhibitors. Twelve compounds were selected from the hits and their biological activities were predicted using the Flexible Atom Receptor Model (FLARM) method. Two compounds among them were found to have high activities according to the prediction results. So these two compounds may have the inhibition function and structure optimization can be done with these two lead compounds.

Key words: Tyrosine kinase inhibitor, Pharmacophore, 3D database searching