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Investigation of Binding Features: Effects on the Interaction between CYP2A6 and Inhibitors
Ai, Chunzhi1,2; Li, Yan3; Wang, Yonghua4; Li, Wei1,2; Dong, Peipei1,2; Ge, Guangbo1,2; Yang, Ling1; Yang L(杨凌)
关键词Cyp2a6-ligand Interaction Docking Molecular Electrostatic Potential Molecular Lipophilic Potential Orbital Energies
刊名JOURNAL OF COMPUTATIONAL CHEMISTRY
2010-07-15
DOI10.1002/jcc.21455
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
关键词[WOS]INCREMENTAL CONSTRUCTION ALGORITHM ; NICOTINE METABOLISM ; SMOKING-BEHAVIOR ; CYTOCHROME-P-450 2A6 ; CIGARETTE-SMOKING ; IN-SILICO ; DOCKING ; DEPENDENCE ; DENSITY ; FIELDS
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
语种英语
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WOS记录号WOS:000278161400004
引用统计
被引频次:17[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/103247
专题中国科学院大连化学物理研究所
通讯作者Yang L(杨凌)
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
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GB/T 7714
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.
APA Ai, Chunzhi.,Li, Yan.,Wang, Yonghua.,Li, Wei.,Dong, Peipei.,...&杨凌.(2010).Investigation of Binding Features: Effects on the Interaction between CYP2A6 and Inhibitors.JOURNAL OF COMPUTATIONAL CHEMISTRY,31(9),1822-1831.
MLA Ai, Chunzhi,et al."Investigation of Binding Features: Effects on the Interaction between CYP2A6 and Inhibitors".JOURNAL OF COMPUTATIONAL CHEMISTRY 31.9(2010):1822-1831.
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