CJCU

Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11(1)): 52.

• Articles • Previous Articles     Next Articles

Studies on Hydroxamic Acid Histone Deacetylase Inhibitors(HDACI) by Molecular Docking and CoMFA

ZHANG Liang, XIANG Yu-Hong, Zhang Zhuo-Yong*   

  1. Department of Chemistry, Capital Normal University, Beijing 100048, China
  • Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
  • Contact: Zhang Zhuo-Yong. E-mail: gusto2008@vip.sina.com
  • Supported by:

    北京市优秀人才资助项目(批准号: 20081D0501600194)资助.

PDF (PC)

Abstract:

Surflex-dock is used in docking histone deacetylase inhibitor and histone molecules. The interaction between ligand and receptor can revealed the binding mode of the inhibitors of HDAC. The result showed that the of docking has good correlation with the inhibitor activity. A further study on the three-dimensional quantitative structure-activity relationship(3D-QSAR) was carried out using the method of comparative mole-\{cular field analysis(CoMFA). The influences of different steps, probe atomic charge on model building were investigated. A 3D-QSAR model has been established, in which cross-validation coefficient q2 is 0.668, and non-cross-validation correlation coefficient r2 is 0.984. The established model has a good predictive ability, and it can be used to guide the drug design and synthesis.

Key words: HDAC; Surflex-dock; CoMFA; Inhibitor

TrendMD: