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学科主题: 药学
题名:
Investigation of the binding sites and orientation of caffeine on human serum albumin by surface-enhanced Raman scattering and molecular docking
作者: Wang, Weinan1; Zhang, Wei2; Duan, Yaokai1; Jiang, Yong1; Zhang, Liangren1; Zhao, Bing3; Tu, Pengfei1
关键词: Caffeine ; Human serum albumin ; Surface-enhanced Raman scattering ; Molecular docking
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2013-11-01
DOI: 10.1016/j.saa.2013.05.036
卷: 115, 页:57-63
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
关键词[WOS]: SPECTROSCOPY ; PERFORMANCE ; EXERCISE ; SILVER ; COFFEE ; GOLD
英文摘要:

Fluorescence, normal Raman and surface-enhanced Raman scattering (SERS) were introduced to explore the absorptive geometry of caffeine on Human Serum Albumin (HSA) at physiological condition. The molecular docking was also employed to make a better understanding of the interaction between caffeine and HSA as well as to elucidate the detailed information of the major binding site. The results showed that caffeine could bind to HSA via the hydrophobic force of aromatic stacking and the main binding group on caffeine could be the pyrimidine ring. In addition, a consecutive set of changes in the orientation of caffeine molecule had been demonstrated during the process of caffeine binding to HSA, and the primary binding site was considered to be a hydrophobic cavity formed by Leu198, Lys199, Ser202, Phe211, Trp214, Va1344, Ser454 and Leu481 in domain II. (C) 2013 Elsevier B.V. All rights reserved.

语种: 英语
所属项目编号: 81172944
项目资助者: National Natural Science Foundation of China
WOS记录号: WOS:000324152700009
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/54673
Appears in Collections:北京大学药学院_期刊论文

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作者单位: 1.Peking Univ, Hlth Sci Ctr, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100191, Peoples R China
2.Chinese Acad Agr Sci, Inst Special Anim & Plant Sci, Changchun 130122, Peoples R China
3.Jilin Univ, State Key Lab Supramol Struct & Mat, Changchun 130012, Peoples R China

Recommended Citation:
Wang, Weinan,Zhang, Wei,Duan, Yaokai,et al. Investigation of the binding sites and orientation of caffeine on human serum albumin by surface-enhanced Raman scattering and molecular docking[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2013,115:57-63.
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