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学科主题: 物理化学
题名: Specification of the Binding and Interaction Features: Effect on CYP2A6 Inhibition
作者: Ai CZ(艾纯芝) ;  Yang L(杨凌)
会议名称: 3rd Asian Pacific Regional ISSX Meetin
会议日期: 2009-5-10
出版日期: 2009-05-10
会议地点: 泰国
通讯作者: Ling Yang
部门归属: 十八室
主办者: Chulalongkorn University
摘要: It’s well known that the inhibition of cytochorme P450 2A6 (CYP2A6), nicotine metabolizing enzyme, plays a significant role in decreasing cigarette consumption, smoking intensity and the concurrency of tobacco-depended diseases. A computational investigation has been carried out on P450 2A6 and its naphthalene inhibitors to explore the crucial molecular features contributing to binding specificity. The molecular bioactive orientation was obtained by docking (FlexX) these compounds into the active site of enzyme. And The Density function theory (DFT) method was further used to optimize the structures, with subsequent optimizations by the Molecular Lipophilic Potential (MLP) and Molecular Electrostatic Potential (MEP) analysis. The results reveal that MLP and MEP methods are of significant value to describe the binding process and interactions between CYP2A6 and its inhibitors. An increase trend was observed for the pIC50s values with the ascendance of the minimal MLPs. And the minimal MEPs appear to locate at the Hydrogen-bond-acceptor substitutes. Consequently, the differences between the MLP and MEP together with the Highest Occupied Molecular Orbital (HOMO) energy are the key factors in determining the inhibitory effects of the series compounds on CYP2A6. This investigation will be helpful to provide a better understanding of the interaction between CYP2A6 and the ligand, which will aid in the rational design of novel potent inhibitors of the enzyme.
语种: 中文
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内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113508
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Ai CZ,Yang L. Specification of the Binding and Interaction Features: Effect on CYP2A6 Inhibition[C]. 见:3rd Asian Pacific Regional ISSX Meetin. 泰国. 2009-5-10.
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