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Investigation of the binding sites and orientation of caffeine on human serum albumin by surface-enhanced Raman scattering and molecular docking
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
2013-11-01
DOI10.1016/j.saa.2013.05.036
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
WOS记录号WOS:000324152700009
项目编号81172944
资助机构National Natural Science Foundation of China
引用统计
被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.bjmu.edu.cn/handle/400002259/54673
专题北京大学药学院
北京大学药学院_药物化学系
北京大学药学院_天然药物学系
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
推荐引用方式
GB/T 7714
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.
APA Wang, Weinan.,Zhang, Wei.,Duan, Yaokai.,Jiang, Yong.,Zhang, Liangren.,...&Tu, Pengfei.(2013).Investigation of the binding sites and orientation of caffeine on human serum albumin by surface-enhanced Raman scattering and molecular docking.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,115,57-63.
MLA Wang, Weinan,et al."Investigation of the binding sites and orientation of caffeine on human serum albumin by surface-enhanced Raman scattering and molecular docking".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 115(2013):57-63.
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