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学科主题: 计算机化学与化学信息学
题名: 3D-QSAR study on apicidin inhibit histone deacetylase
其他题名: 3D-QSAR study on apicidin inhibit histone deacetylase
作者: 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
通讯作者: 袁身刚
刊名: Chin. J. Chem.
发表日期: 2003
卷: 21, 期:12, 页:1596-1607
收录类别: SCI
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
英文摘要: 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.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000220088900015
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20601
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
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.
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