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学科主题: 计算机化学与化学信息学
题名: Comparative study of non nucleoside inhibitors with hiv-1 reverse transcriptase based on 3D-QSAR and docking
其他题名: 基于3D-QSAR和分子对接的非核苷抑制剂与HIV--1反转录酶之间的比较研究
作者: Chen HF(陈海峰) ; Yao XJ(姚小军) ; Li Q(李强) ; Yuan SG(袁身刚) ; A. Panaye ; J. P. Doucet ; Fan BT(范波涛)
通讯作者: 范波涛
刊名: SAR QSAR Environ. Res.
发表日期: 2003
卷: 14, 期:5-6, 页:455-474
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所计算机化学与化学信息研究室; 兰州大学; 巴黎第七大学
英文摘要: The intennolecular interaction between two types of non nucteoside reverse transcriptase inhibitors (NNRTIs). HEPT and TIBO. And HIV reverse ranscriptase receptor (HIVRT) was investigated. The result ot docking study showed that two types of NNRTIs presented similar interaction mechanism with HIVRT. The most active compound of every type of inhibitors could form one hydrogen bond with the residue Lys 1O1 and has hydrophobic interaction with residues Tyrl81, Tyrl88 and Tyr318, etc. Three 3D-QSAR models inclading two partial correlation models (one for each family of HEPT and TIBO) and a mixed model gathering two families were constructed. Comparative study of these models indicated that the mixed model offered the strongest prediction ability. For this model. The cross-validated q~ 2 values were O.720 and O.675. non-cross-validated r~2 values were 0.940 and O.920 for CoMFA and CoMSIA. Respectively. It has been validated by using a test set of 27 inhibitos Compared with previously reported works. Our model showed better prediction ability. It could help us to insight the interacLion betweeen NNRTls and HIVRT, and to design new anti-HIV NNRTls inhibitors. '
语种: 英语
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WOS记录号: WOS:000186779100013
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20591
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,Yao XJ,Li Q,et al. Comparative study of non nucleoside inhibitors with hiv-1 reverse transcriptase based on 3D-QSAR and docking[J]. SAR QSAR Environ. Res.,2003,14(5-6):455-474.
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