Agonist-PPAR gamma interactions: Molecular modeling study with docking approach
文献类型：期刊论文
| 作者 | Xu, XY; Cheng, F; Shen, JH ; Luo, XM; Chen, LL; Yue, LD; Du, Y; Ye, F; Jiang, SH; Zhu, DY
|
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2003-07-05 |
| 卷号 | 93期号:6页码:405-410 |
| 关键词 | PPAR gamma agonists molecular docking FlexX pharmacophore |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.10575 |
| 文献子类 | Article |
| 英文摘要 | Docking simulation of 18 agonists with the ligand binding pocket (LBP) of PPARgamma has been performed. The binding conformations and binding affinities of these agonists were obtained by use of the flexible docking protocol FlexX. Test compound calculations indicated that FlexX can reproduce the binding conformation of the crystal structure (root mean square deviation = 1.43 Angstrom); moreover, the predicted binding affinities correlate well with the activities of these agonists. The interaction model and pharmacophore of PPARgamma agonists were derived and the difference in biologic activities of these agonists can be well explained. The PPARgamma agonists must have both polar head and the hydrophobic tail, which form hydrogen bonds and hydrophobic contacts with hydrophilic and hydrophobic regions of the LBP of PPARgamma, respectively. In addition, a suitable linker is also necessary. (C) 2003 Wiley Periodicals, Inc. |
| WOS关键词 | ACTIVATED RECEPTOR-GAMMA ; LIGAND ; RECOGNITION ; BINDING |
| WOS研究方向 | Chemistry ; Mathematics ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000183515600004 |
| 出版者 | JOHN WILEY & SONS INC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274211]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Jiang, HL |
| 作者单位 | Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, State Key Lab Drug Res,Ctr Drug Discovery & Desig, Shanghai 200031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, XY,Cheng, F,Shen, JH,et al. Agonist-PPAR gamma interactions: Molecular modeling study with docking approach[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2003,93(6):405-410. |
| APA | Xu, XY.,Cheng, F.,Shen, JH.,Luo, XM.,Chen, LL.,...&Chen, KX.(2003).Agonist-PPAR gamma interactions: Molecular modeling study with docking approach.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,93(6),405-410. |
| MLA | Xu, XY,et al."Agonist-PPAR gamma interactions: Molecular modeling study with docking approach".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 93.6(2003):405-410. |
入库方式： OAI收割
来源：上海药物研究所
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