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题名: Three-dimensional quantitative structure-activity relationship of 4,5,6,7-tetrahydrothienopyridines analogues as glucose-6-phosphatase inhibitors
作者: Wang, C;  Yang, L;  Yang, SL
关键词: glucose-6-phosphatase ;  4,5,6,7-tetrahydrothienopyridines analogues ;  three-dimensional quantitative structure-activity relationship ;  partial least ;  comparative molecular field analysis
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2006-01-09
DOI: 10.1016/j.molstruc.2004.12.041
卷: 782, 期:1, 页:49-54
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: A Three-Dimensional Quantitative Structure-activity Relationship (3D-QSAR) model that correlates the biological activities with the chemical structures of a series of Glucose-6-phosphatase inhibitors, exemplified by the 4,5,6,7-tetrahydrothienopyridines derivatives, was established by means of comparative molecular field analysis (CoMFA). The resulting leave-one-out cross-validated value (q(2)=0.600) and non-cross-validated value (r(2)=0.956) indicate that the obtained pharmacophore model indeed mimics the steric and electrostatic environment, where inhibitors bind to the enzyme. Furthermore, the developed model also possesses promising predictive ability as discerned by the testing on the external test set. The analysis of the CoMFA contour map, which reveal how steric and electrostatic interactions contribute to inhibitors' bioactivities, provide us with the important information to understand the Molecular nature of inhibitor-enzyme interactions and to aid in the design of more potent Glucose-6-phosphatase inhibitors. (c) 2005 Elsevier B.V. All rights reserved.
关键词[WOS]: HEPATIC GLUCOSE 6-PHOSPHATASE ;  CHLOROGENIC ACID ;  IDENTIFICATION ;  TRANSLOCASE ;  DERIVATIVES ;  SYSTEMS
语种: 英语
WOS记录号: WOS:000234843600007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140126
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

Recommended Citation:
Wang, C,Yang, L,Yang, SL. Three-dimensional quantitative structure-activity relationship of 4,5,6,7-tetrahydrothienopyridines analogues as glucose-6-phosphatase inhibitors[J]. JOURNAL OF MOLECULAR STRUCTURE,2006,782(1):49-54.
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