Comparison of steroid substrates and inhibitors of P-glycoprotein by 3D-QSAR analysis
文献类型：期刊论文
| 作者 | Li, Y; Wang, YH; Yang, L; Zhang, SW; Liu, CH; Yang, SL |
| 刊名 | journal of molecular structure
 |
| 出版日期 | 2005-01-03 |
| 卷号 | 733期号:1-3页码:111-118 |
| 关键词 | P-glycoprotein steroid three-dimensional quantitative structure-activity relationship partial least square comparative similarity index analysis |
| 产权排序 | 2;2 |
| 通讯作者 | 杨凌 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000225487000016 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/81911]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 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,&Yang, SL.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。