Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (02): 163-166.doi: 10.3866/PKU.WHXB20030215

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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

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