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学科主题: 计算机化学与化学信息学
题名: CoMFA/CoMSIA/HQSAR and docking study of the binding mode of selective cyclooxygenase (COX-2) inhibitors
其他题名: 选择环氧酶(COX-2)抑制剂的CoMFA/CoMSIA/HQSAR和对接方式研究
作者: Chen HF(陈海峰) ; Li Q(李强) ; Yao XJ(姚小军) ; Fan BT(范波涛) ; Yuan SG(袁身刚) ; J. P. Doucet ; A. Panaye ; J. P. Doucet ; A. Panaye
通讯作者: 范波涛
刊名: QSAR Comb. Sci.
发表日期: 2004
卷: 23, 期:1, 页:36-55
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所; 法国巴黎第七大学ITODYS
英文摘要: The intermolecular interaction between four types of anti-inflammatory inhibitors (oxazoles, pyrazoles, pyrroles and imidazoles) and COX-2 receptor was studied. The results of docking suggest that they have similar interaction mechanism. The most active compounds of these four types of inhibitors could both form several hydrogen bonds with residues His90, Arg513, Leu352 and Arg120, and develop hydrophobic interaction with residues Phe518, Leu352 and Leu359. This is consistent with the investigation reported by R. G. Kurumbail et al. (Nature. 1996, 384, 644-648). A common 3D-QSAR model could be constructed with these four categories of COX-2 inhibitors using the method of docking- guided conformer selection. The cross-validated q(2) values are found as 0.741 and 0.632 for CoMFA and CoMSIA respectively. And the non-cross-validated r(2) values are 0.887 and 0.885. 54 inhibitors constitute the test set used to validate the model. The results show that this model possesses good predictive ability for diverse COX-2 inhibitors. Furthermore, a HQSAR model was used to evaluate the influence of substituents on anti-inflammatory activity. Compared with the results of previous works, our model possesses significantly better prediction ability. It could help us to well understand the interaction mechanism between inhibitors and COX-2 receptor, and to make quantitative prediction of their inhibitory activities.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000220055200004
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20611
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,Li Q,Yao XJ,et al. CoMFA/CoMSIA/HQSAR and docking study of the binding mode of selective cyclooxygenase (COX-2) inhibitors[J]. QSAR Comb. Sci.,2004,23(1):36-55.
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