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学科主题: 计算机化学与化学信息学
题名: 3D-QSAR and docking study of the binding mode of steroids to progesterone receptor in active site
其他题名: 3D-QSAR 和对接研究甾体在黄体酮受体活性位置的结合模式
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) ; A.Panaye ; J. P. Doucet
通讯作者: 范波涛
刊名: QSAR Comb. Sci.
发表日期: 2003
卷: 22, 期:6, 页:604-613
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: Autodock 3.0 was applied to the search for the binding mode of a set of steroids with progesterone receptor (PR). The results ot docking investigation show that oxygen atom of 3-keto forms three hydrogen bonds with the residues Gln725 and Arg766 respectively. This is collsistent with the reported work of S. P. WiLliams et al. (Nature.1998, 393. 392-396). Moreover. We have studied in particular the most ffinitive compound, steroid wlth a para alkylthio substituent of benzene at position ll. We find that there is a deep cavity around this substituent and a wide cavity aronnd the substituent on position 17. This result could help us to select substituents to improve the PR-binding affinity of steroids. The most probable aligned conformers were selected by a docking-guided conforma- tion selection method. And all-orientation and all-place- ment searchcs were applied to optimize CoMFA and CoMSIA models. Stable and highly predictive 3D-QSAR models were built with cross-valiidated coefficients q2 0.773 and O.699 respectively for CoMFA and CoMSIA. The predictive ability of these modeLs was validated using a test set. The results agree with those obtained from the docking iavestigations.
语种: 英语
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WOS记录号: WOS:000184784900005
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20597
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. 3D-QSAR and docking study of the binding mode of steroids to progesterone receptor in active site[J]. QSAR Comb. Sci.,2003,22(6):604-613.
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