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Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis
Li, Y; Wang, YH; Yang, L; Zhang, SW; Liu, CH; Yang, SL; Yang L(杨凌); Yang L(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
2005-01-03
DOI10.1016/j.molstruc.2004.08.012
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
关键词[WOS]MULTIDRUG-RESISTANCE GENE ; DEXAMETHASONE ; EXPRESSION ; MODULATION ; TRANSPORT ; TISSUES ; CELLS ; PROGESTERONE ; INTERACTS ; HORMONES
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.
语种英语
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WOS记录号WOS:000225487000016
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被引频次:30[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/81911
专题中国科学院大连化学物理研究所
通讯作者Yang L(杨凌); Yang L(杨凌)
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
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GB/T 7714
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.
APA Li, Y.,Wang, YH.,Yang, L.,Zhang, SW.,Liu, CH.,...&杨凌.(2005).Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis.JOURNAL OF MOLECULAR STRUCTURE,733(1-3),111-118.
MLA Li, Y,et al."Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis".JOURNAL OF MOLECULAR STRUCTURE 733.1-3(2005):111-118.
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