Modeling the interaction of fipronil-related non-competitive antagonists with the GABA beta 3-receptor
文献类型：期刊论文
| 作者 | Ci, Suqin; Ren, Tianrui; Su, Zhiguo |
| 刊名 | JOURNAL OF MOLECULAR MODELING
 |
| 出版日期 | 2007-03-01 |
| 卷号 | 13期号:3页码:457-464 |
| 关键词 | homology modeling beta 3-homopentamer fipronil-related non-competitive antagonist docking |
| ISSN号 | 1610-2940 |
| 其他题名 | J. Mol. Model. |
| 中文摘要 | A three-dimensional model of the beta 3-homopentamer of the gamma-aminobutyric acid (GABA) receptor/chloride ionophore complex was developed by homology modeling using the cyro-electron microscopy structure of nicotinic acetylcholine as a template. Interactions between the beta 3-homopentamer and two classes of fipronil-related non-competitive antagonists were investigated using docking studies. The phenyl groups of these compounds were stabilized by strong hydrophobic and hydrophilic interactions with the rings formed by Thr256 and Ala252. Leu253 and Ile255 were involved mainly in hydrophobic contact with the pyrazole moiety. Different substitution at positions 15, 16 and 17 of the pyrazole ring of fipronil resulted in weakening of the hydrogen bonds and hydrophobic interactions between the beta 3-receptor and fipronil-related heterocyclic compounds, which maybe the principal cause of the decreased affinities reported in vitro. Moreover, a good correlation between total binding energies calculated by AutoDock and experimentally determined IC50 values proved our models to be reasonable in predicting the interaction mode of the antagonist with the GABA beta 3-receptor. |
| 英文摘要 | A three-dimensional model of the beta 3-homopentamer of the gamma-aminobutyric acid (GABA) receptor/chloride ionophore complex was developed by homology modeling using the cyro-electron microscopy structure of nicotinic acetylcholine as a template. Interactions between the beta 3-homopentamer and two classes of fipronil-related non-competitive antagonists were investigated using docking studies. The phenyl groups of these compounds were stabilized by strong hydrophobic and hydrophilic interactions with the rings formed by Thr256 and Ala252. Leu253 and Ile255 were involved mainly in hydrophobic contact with the pyrazole moiety. Different substitution at positions 15, 16 and 17 of the pyrazole ring of fipronil resulted in weakening of the hydrogen bonds and hydrophobic interactions between the beta 3-receptor and fipronil-related heterocyclic compounds, which maybe the principal cause of the decreased affinities reported in vitro. Moreover, a good correlation between total binding energies calculated by AutoDock and experimentally determined IC50 values proved our models to be reasonable in predicting the interaction mode of the antagonist with the GABA beta 3-receptor. |
| WOS标题词 | Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology |
| 类目[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
| 研究领域[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| 关键词[WOS] | GAMMA-AMINOBUTYRIC-ACID ; ACETYLCHOLINE-RECEPTOR ; INSECTICIDE RESISTANCE ; PICROTOXIN ; SEQUENCE ; SUBUNIT ; M2 ; RECOGNITION ; ENVIRONMENT ; MECHANISMS |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000244066800007 |
| 公开日期 | 2013-10-15 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3299]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, Natl Key Lab Biochem Engn, Beijing 100080, Peoples R China 2.Grad Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ci, Suqin,Ren, Tianrui,Su, Zhiguo. Modeling the interaction of fipronil-related non-competitive antagonists with the GABA beta 3-receptor[J]. JOURNAL OF MOLECULAR MODELING,2007,13(3):457-464. |
| APA | Ci, Suqin,Ren, Tianrui,&Su, Zhiguo.(2007).Modeling the interaction of fipronil-related non-competitive antagonists with the GABA beta 3-receptor.JOURNAL OF MOLECULAR MODELING,13(3),457-464. |
| MLA | Ci, Suqin,et al."Modeling the interaction of fipronil-related non-competitive antagonists with the GABA beta 3-receptor".JOURNAL OF MOLECULAR MODELING 13.3(2007):457-464. |
入库方式： OAI收割
来源：过程工程研究所
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