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3D-QSAR study on apicidin inhibit histone deacetylase
其他题名3D-QSAR study on apicidin inhibit histone deacetylase
Chen HF(陈海峰); Kang JH(康九红); Li Q(李强); Ceng BS(曾宝珊); Yao XJ(姚小军); Fan BT(范波涛); Yuan SG(袁身刚); PANAY A; DOUCET JP
2003
发表期刊Chin. J. Chem.
ISSN1001-604X
卷号21期号:12页码:1596-1607
摘要For Histone Deacetylase (HDAC) Inhibitor, four 3D-QSAR models for four types of different activities, were constructed. The cross-validated q(2) value of CoMFA Model 1 is 0.624 and the noncross-vatidated r(2) value is 0.939. The cross-validated q(2) value of Model 2 for training set is 0.652 and the noncross-validated r(2) value is 0.963. The cross-validated q(2) value for Model 3 is 0.713, with noncross-validated r(2) value 0.947. The cross-validated q(2) value for Model 4 is 0.566 with noncross-validated. r(2) value 0.959. Their predicted abilities were validated by different test sets which did not include in training set. Then the relationship between substituents and activities was analyzed by using these models and the main influence elements in different positions (positions 8 and 14) were found. The polar donor electron group of position 8 could increase the activity of inhibition of HDAC, because it could form chelation with the catalytic Zn. Suitable bulk and positive groups at position 14 are favorable to anti-HDAC activity. These models could well interpret the relationship between inhibition activity and apicidin structure affording us important information for structure-based drug design.
学科领域计算机化学与化学信息学
部门归属中国科学院上海有机化学研究所; 兰州大学; 法国巴黎第七大学
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收录类别SCI
语种英语
WOS记录号WOS:000220088900015
引用统计
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sioc.ac.cn/handle/331003/20601
专题计算机化学与化学信息学研究室
通讯作者Yuan SG(袁身刚)
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GB/T 7714
Chen HF,Kang JH,Li Q,et al. 3D-QSAR study on apicidin inhibit histone deacetylase[J]. Chin. J. Chem.,2003,21(12):1596-1607.
APA 陈海峰.,康九红.,李强.,曾宝珊.,姚小军.,...&DOUCET JP.(2003).3D-QSAR study on apicidin inhibit histone deacetylase.Chin. J. Chem.,21(12),1596-1607.
MLA 陈海峰,et al."3D-QSAR study on apicidin inhibit histone deacetylase".Chin. J. Chem. 21.12(2003):1596-1607.
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