Unbinding of nicotine from the acetylcholine binding protein: Steered molecular dynamics simulations
文献类型：期刊论文
| 作者 | Liu, Xinli1; Xu, Yechun2 ; Wang, Xicheng1; Barrantes, Francisco J.3,4; Jiang, Hualiang2,5
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
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| 出版日期 | 2008-04-03 |
| 卷号 | 112期号:13页码:4087-4093 |
| ISSN号 | 1520-6106 |
| DOI | 10.1021/jp0716738 |
| 文献子类 | Article |
| 英文摘要 | The ligand binding/unbinding process is critical to our understanding of the pharmacology of both the nicotinic acetylcholine receptor (nAChR) and the acetylcholine binding protein (AChBP). Steered molecular dynamics simulations were performed to learn about the unbinding process of the full agonist nicotine. Three different pulling models were designed to investigate the possible binding/unbinding pathways: radial and tangent models, and also a mixed model. Of the three, the tangent pulling model finally failed to dissociate nicotine from the ligand binding pocket. The efficiency of the pulling force profiles was superior, and the opening of the C-loop was smaller in the mixed pulling model than that in the radial model. The most favorable pathway for the cholinergic agonist nicotine to enter or leave the binding pocket is through the principal binding side, following a curvilinear track. Noticeably, it has been seen that the unbinding of the nicotine is concomitant with a global rotation of the protein-ligand complex which could be caused by the interactions of the ligand with protein at the tangent direction. |
| WOS关键词 | RECEPTORS ; DOMAIN ; ACHBP ; DISEASE ; COMPLEX ; POTENTIALS ; RESOLUTION ; GROMACS ; TARGET ; FORCE |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000254540900026 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/272941]  |
| 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 | Wang, Xicheng |
| 作者单位 | 1.Dalian Univ Technol, Dept Engn Mech, State Key Lab Struct Anal Ind Equipment, Dalian 116024, Liaoning, Peoples R China; 2.Chinese Acad Sci, Ctr Drug Discovery & Design, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China; 3.UNESCO, Chair Biophys & Mol Neurobiol, Bahia Blanca, Buenos Aires, Argentina; 4.Inst Invest Bioquim Bahia Blanca, Bahia Blanca, Buenos Aires, Argentina; 5.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Xinli,Xu, Yechun,Wang, Xicheng,et al. Unbinding of nicotine from the acetylcholine binding protein: Steered molecular dynamics simulations[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2008,112(13):4087-4093. |
| APA | Liu, Xinli,Xu, Yechun,Wang, Xicheng,Barrantes, Francisco J.,&Jiang, Hualiang.(2008).Unbinding of nicotine from the acetylcholine binding protein: Steered molecular dynamics simulations.JOURNAL OF PHYSICAL CHEMISTRY B,112(13),4087-4093. |
| MLA | Liu, Xinli,et al."Unbinding of nicotine from the acetylcholine binding protein: Steered molecular dynamics simulations".JOURNAL OF PHYSICAL CHEMISTRY B 112.13(2008):4087-4093. |
入库方式： OAI收割
来源：上海药物研究所
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