Three-dimensional quantitative structure-activity relationship of 4,5,6,7-tetrahydrothienopyridines analogues as glucose-6-phosphatase inhibitors
文献类型：期刊论文
| 作者 | Wang, C; Yang, L; Yang, SL |
| 刊名 | journal of molecular structure
 |
| 出版日期 | 2006-01-09 |
| 卷号 | 782期号:1页码:49-54 |
| 关键词 | glucose-6-phosphatase 4 three-dimensional quantitative structure-activity relationship partial least comparative molecular field analysis 5 6 7-tetrahydrothienopyridines analogues |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | hepatic glucose 6-phosphatase ; chlorogenic acid ; identification ; translocase ; derivatives ; systems |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000234843600007 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140126]  |
| 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 | Chinese Acad Sci, Dalian Inst Chem Phys, Lab Pharmaceut Resource Discovery, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Wang, C,Yang, L,&Yang, SL.(2006).Three-dimensional quantitative structure-activity relationship of 4,5,6,7-tetrahydrothienopyridines analogues as glucose-6-phosphatase inhibitors.journal of molecular structure,782(1),49-54. |
| MLA | Wang, C,et al."Three-dimensional quantitative structure-activity relationship of 4,5,6,7-tetrahydrothienopyridines analogues as glucose-6-phosphatase inhibitors".journal of molecular structure 782.1(2006):49-54. |
入库方式： OAI收割
来源：大连化学物理研究所
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