Pharmacophore Identification of Hydroxamate HDAC 1 Inhibitors

A three-dimensional pharmacophore model was established based on 24 hydroxamate histone deacetylase(HDAC)inhibitors by HypoGen algorithm embedded in Catalyst software.The best pharmacophore hypothesis(Hypol),consisting of four chemical features(one hydrogen-bond acceptor,one aromatic ring and two hydrophobicgroups).has a correlation coefficient of 0.946.The Hypol Was also validated by a test set consisting of 20 othercompounds.Compared with the prior studies towards HDAC inhibitors the detailed chemical features of the"CAP"region in the reported HDAC inhibitors were for the first time depicted,which would be helpful in the further de-signing of novel HDAC inhibitors.

作 者： YU,Liqin LIU,Fei CHEN,Yadong YOU,Qidong   作者單位： Jiangsu Key Laboratory of Carcinogenesis and Intervention,Department of Medicinal Chemistry,China Pharmaceutical University,Nanjing,Jiangsu 210009,China  刊 名： 中國(guó)化學(xué)（英文版）  SCI 英文刊名： CHINESE JOURNAL OF CHEMISTRY  年，卷(期)： 2009 27(3)  分類號(hào)： O6  關(guān)鍵詞： anticancer   hydroxamate histone deacet)rlase inhibitor   hydroxamate   pharmacophore modeling  

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