Investigation of Binding Features: Effects on the Interaction between CYP2A6 and Inhibitors
文献类型：期刊论文
| 作者 | Ai, Chunzhi1,2; Li, Yan3; Wang, Yonghua4; Li, Wei1,2; Dong, Peipei1,2; Ge, Guangbo1,2; Yang, Ling1 |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2010-07-15 |
| 卷号 | 31期号:9页码:1822-1831 |
| 关键词 | CYP2A6-ligand interaction docking molecular electrostatic potential molecular lipophilic potential orbital energies |
| 产权排序 | 1;1 |
| 通讯作者 | 杨凌 |
| 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 |
| 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 |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000278161400004 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/103247]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 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.,...&Yang, Ling.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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