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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
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
2003
发表期刊QSAR Comb. Sci.
ISSN1611-020X
卷号22期号:6页码:604-613
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.
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计算机化学与化学信息研究室; 兰州大学; 巴黎第七大学
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收录类别SCI
语种英语
WOS记录号WOS:000184784900005
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被引频次:16[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/331003/20597
专题计算机化学与化学信息学研究室
通讯作者Fan BT(范波涛)
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GB/T 7714
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.
APA 陈海峰.,李强.,姚小军.,范波涛.,袁身刚.,...&J. P. Doucet.(2003).3D-QSAR and docking study of the binding mode of steroids to progesterone receptor in active site.QSAR Comb. Sci.,22(6),604-613.
MLA 陈海峰,et al."3D-QSAR and docking study of the binding mode of steroids to progesterone receptor in active site".QSAR Comb. Sci. 22.6(2003):604-613.
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