Insight into the effects of chiral isomers quinidine and quinine on CYP2D6 inhibition
文献类型：期刊论文
| 作者 | Ai, Chunzhi1,2; Li, Yan3; Wang, Yonghua4; Chen, Yadong5; Yang, Ling1,2 |
| 刊名 | bioorganic & medicinal chemistry letters
 |
| 出版日期 | 2009-02-01 |
| 卷号 | 19期号:3页码:803-806 |
| 关键词 | Stereoisomer CYP2D6 Inhibitor CoMFA CoMSIA Docking Molecular electrostatic potential |
| 英文摘要 | the distinct inhibitory effects against cyp2d6 enzyme of the stereoisomers quinidine and quinine were investigated in this work by employing various methods, including the comparative molecular field analysis (comfa), the comparative molecular similarity indices analysis (comsia), the molecular electrostatic potential (mep) analysis and the docking method. several 3d-qsar models with proper reliability were well established, with a comfa model with steric and electrostatic fields exhibiting 0.67, 0.99 and 0.88 of q(2), r(2) and r(2) pred, respectively, a comsia model with steric, electrostatic and h-bond acceptor fields displaying 0.72, 0.97 and 0.84 of q(2), r(2) and r(pred)(2), respectively. these models and related docking results reveal that quinidine binds to cyp2d6 in an inverse orientation as compared with quinine. moreover, quinidine blocks the entrance of the active pocket of cyp2d6 more closely than quinine does, which explains well why the inhibitory activity of quinidine is of 2 magnitudes larger than quinine. this investigation provides a better understanding of the stereoisometric effects on the bioactivities of the chiral isomers quinidine and quinine interacting with cyp2d6. (c) 2008 elsevier ltd. all rights reserved. |
| WOS标题词 | science & technology ; life sciences & biomedicine ; physical sciences |
| 类目[WOS] | chemistry, medicinal ; chemistry, organic |
| 研究领域[WOS] | pharmacology & pharmacy ; chemistry |
| 关键词[WOS] | molecular-field analysis ; cytochrome-p450 2d6 ; binding ; comsia ; comfa |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000262707000051 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141501]  |
| 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.Dalian Fisheries Univ, Sch Life Sci & CBiotechnol, Dalian 116023, Peoples R China 5.China Pharmaceut Univ, Dept Basic Sci, Nanjing 210009, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ai, Chunzhi,Li, Yan,Wang, Yonghua,et al. Insight into the effects of chiral isomers quinidine and quinine on CYP2D6 inhibition[J]. bioorganic & medicinal chemistry letters,2009,19(3):803-806. |
| APA | Ai, Chunzhi,Li, Yan,Wang, Yonghua,Chen, Yadong,&Yang, Ling.(2009).Insight into the effects of chiral isomers quinidine and quinine on CYP2D6 inhibition.bioorganic & medicinal chemistry letters,19(3),803-806. |
| MLA | Ai, Chunzhi,et al."Insight into the effects of chiral isomers quinidine and quinine on CYP2D6 inhibition".bioorganic & medicinal chemistry letters 19.3(2009):803-806. |
入库方式： OAI收割
来源：大连化学物理研究所
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