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题名: Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis
作者: Li, Y;  Wang, YH;  Yang, L;  Zhang, SW;  Liu, CH;  Yang, SL
通讯作者: 杨凌
关键词: P-glycoprotein ;  steroid ;  three-dimensional quantitative structure-activity relationship ;  partial least square ;  comparative similarity index analysis
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2005-01-03
DOI: 10.1016/j.molstruc.2004.08.012
卷: 733, 期:1-3, 页:111-118
收录类别: SCI
文章类型: Article
部门归属: 18
项目归属: 1806
产权排名: 2;2
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Steroid derivatives show a complex interaction with P-glycoprotein (Pgp). To determine the essential structural requirements of a series of structurally related and functionally diverse steroids for Pgp-mediated transport or inhibition, a three-dimensional quantitative structure activity relationship study was performed by comparative similarity index analysis modeling. Twelve models have been explored to well correlate the physiochemical features with their biological functions with Pgp on basis of substrate and inhibitor datasets, in which the best predictive model for substrate gave cross-validated q(2) = 0.720, non-cross-validated r(2) = 0.998, standard error of estimate SEE = 0.012, F = 257.955, and the best predictive model for inhibitor gave q(2) = 0.536, r(2) = 0.950, SEE = 1.761 and F = 45.800. The predictive ability of all models was validated by a set of compounds that were not included in the training set. The physiochemical similarities and differences of steroids as Pgp substrate and inhibitor, respectively, were analyzed to be helpful in developing new steroid-like compounds. (C) 2004 Elsevier B.V. All rights reserved.
关键词[WOS]: MULTIDRUG-RESISTANCE GENE ;  DEXAMETHASONE ;  EXPRESSION ;  MODULATION ;  TRANSPORT ;  TISSUES ;  CELLS ;  PROGESTERONE ;  INTERACTS ;  HORMONES
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000225487000016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/81911
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Pharmaceut Resource Discovery, Dalian 116023, Peoples R China
2.Dalian Univ Technol, Sch Chem Engn, Dalian 116012, Peoples R China

Recommended Citation:
Li, Y,Wang, YH,Yang, L,et al. Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis[J]. JOURNAL OF MOLECULAR STRUCTURE,2005,733(1-3):111-118.
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