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题名: Investigation of Binding Features: Effects on the Interaction between CYP2A6 and Inhibitors
作者: Ai, Chunzhi1, 2;  Li, Yan3;  Wang, Yonghua4;  Li, Wei1, 2;  Dong, Peipei1, 2;  Ge, Guangbo1, 2;  Yang, Ling1
通讯作者: 杨凌
关键词: CYP2A6-ligand interaction ;  docking ;  molecular electrostatic potential ;  molecular lipophilic potential ;  orbital energies
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2010-07-15
DOI: 10.1002/jcc.21455
卷: 31, 期:9, 页:1822-1831
收录类别: SCI
文章类型: Article
部门归属: 18
项目归属: 1806
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: A computational investigation has been carried out on CYP2A6 and its naphthalene inhibitors to explore the crucial molecular features contributing to binding specificity. The molecular bioactive orientations were obtained by docking (FlexX) these compounds into the active site of the enzyme. And the density functional theory method was further used to optimize the molecular structures with the subsequent analysis of molecular lipophilic potential (MLP) and molecular electrostatic potential (MEP). The minimal MLPs, minimal MEPs, and the band gap energies (the energy difference between the highest occupied molecular orbital and lowest unoccupied molecular orbital) showed high correlations with the inhibition activities (pIC(50)s), illustrating their significant roles in driving the inhibitor to adopt an appropriate bioactive conformation oriented in the active site of CYP2A6 enzyme. The differences in MLPs, MEPs, and the orbital energies have been identified as key features in determining the binding specificity of this series of compounds to CYP2A6 and the consequent inhibitory effects. In addition, the combinational use of the docking, MLP and MEP analysis is also demonstrated as a good attempt to gain an insight into the interaction between CYP2A6 and its inhibitors. (c) 2010 Wiley Periodicals, Inc. J Comput Chem 31: 1822-1831, 2010
关键词[WOS]: INCREMENTAL CONSTRUCTION ALGORITHM ;  NICOTINE METABOLISM ;  SMOKING-BEHAVIOR ;  CYTOCHROME-P-450 2A6 ;  CIGARETTE-SMOKING ;  IN-SILICO ;  DOCKING ;  DEPENDENCE ;  DENSITY ;  FIELDS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000278161400004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103247
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Pharmaceut Resource Discovery, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
3.Dalian Univ Technol, Sch Chem Engn, Dalian 116012, Peoples R China
4.NW A&F Univ, Coll Life Sci, Xian 712100, Peoples R China

Recommended Citation:
Ai, Chunzhi,Li, Yan,Wang, Yonghua,et al. Investigation of Binding Features: Effects on the Interaction between CYP2A6 and Inhibitors[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2010,31(9):1822-1831.
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