物理化学学报 >> 2003, Vol. 19 >> Issue (02): 163-166.doi: 10.3866/PKU.WHXB20030215

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酪氨酸激酶抑制剂的三维定量构效关系研究

彭涛;裴剑锋;周家驹   

  1. 中国科学院过程工程研究所，北京　100080
  • 收稿日期:2002-05-28 修回日期:2002-07-10 发布日期:2003-02-15
  • 通讯作者: 周家驹 E-mail:jjzhou@lcc.icm.ac.cn

Three-dimensional Quantitative Structure-Activity Relationship Study of Tyrosine Kinase Inhibitors

Peng Tao;Pei Jian-Feng;Zhou Jia-Ju   

  1. Institute of Process Engineering， Chinese Academy of Sciences，Beijing　100080
  • Received:2002-05-28 Revised:2002-07-10 Published:2003-02-15
  • Contact: Zhou Jia-Ju E-mail:jjzhou@lcc.icm.ac.cn

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摘要： 利用柔性原子受体模型(FLARM)方法对一系列的异黄酮和喹诺酮衍生物表皮生长因子受体酪氨酸激酶抑制剂进行了三维定量构效关系研究，得到了合理的构效关系模型.FLARM方法的计算结果还给出了虚拟的受体模型，该模型说明了抑制剂与受体之间可能的相互作用.由该虚拟受体模型得到的受体-配体相互作用与Novartis药效团模型比较类似.

关键词: 酪氨酸激酶抑制剂, 三维定量构效关系, 柔性原子受体模型(FLARM)

Abstract: Three-dimensional quantitative structure-activity relationships of isoflavone and quinolone derivatives as tyrosine kinase inhibitors were studied using the flexible atom receptor model(FLARM) method. Some 3D-QSAR models were built with high correlation coefficients. The flexible atom receptor model also gives the pseudo receptor model， which indicates possible interactions between receptor and the ligand. The possible interactions between the ligand and the receptor in the pseudo receptor model are in accordance with those in the Novartis pharmacophore model.

Key words: Tyrosine kinase inhibitor, 3D-QSAR, Flexible atom receptor model