Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (06): 569-572.doi: 10.3866/PKU.WHXB20040603

• Communication • Previous Articles     Next Articles

Docking Study of HDAC Implication for Benzamide Inhibitors Binding Mode

Xie Ai-Hua;Li Bo-Yu;Liao Chen-Zhong;Li Zhi-Bin;Lu Xian-Ping;Shi Le-Ming;Zhou Jia-Ju   

  1. Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080; 1Chipscreen Biosciences, Limited, Shenzhen 518057
  • Received:2004-02-24 Revised:2004-03-23 Published:2004-06-15
  • Contact: Zhou Jia-Ju E-mail:jjzhou@lcc.icm.ac.cn

Abstract: The paper proposed a possible binding mode of MS-275, a benzamide histone deacetylase (HDAC) inhibitor, to HDAC by intensive docking study. This binding mode is different from those observed in the crystal structure of complexes formed by a histone deacetylase-like protein (HDLP) with trichostatin A (TSA) or suberoylanilide hydroxamic acid (SAHA). The docking result implicates that the main target of MS-275 is the narrowest part of HDAC active pocket. It seems to be able to explain the low toxicity of MS-275 and provides new insights on the design of novel HDAC inhibitors.

Key words: Histone deacetylase(HDAC), Histone deacetylase like protein(HDLP),  Trichostatin A(TSA), Docking, MS-275