Molecular docking study of the affinity of CYP2C9 and CYP2D6 for imrecoxib
文献类型：期刊论文
| 作者 | Yao, Yuan; Han, Wei-Wei; Zhou, Yi-Han; Li, Ze-Sheng; Li, Qiang; Zhong, Da-Fang
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| 刊名 | JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2007-09 |
| 卷号 | 6期号:3页码:541-548 |
| 关键词 | cytochrome P450s imrecoxib molecular docking |
| ISSN号 | 0219-6336 |
| DOI | 10.1142/S0219633607003179 |
| 文献子类 | Article |
| 英文摘要 | With the aid of the automatic molecular docking, the affinity of CYP2C9 and CYP2D6 for imrecoxib was studied by InsightII/Affinity program. The results indicate that CYP2C9-imrecoxib complex has higher stability and stronger affinity because CYP2C9 has more favorable interaction energy (-62.72 kcal/mol) and higher Ludi score (610) with imrecoxib than CYP2D6 (-50.22 kcal/mol and 551) and this is consistent with the results of the kinetic experiments by Li et al. By analyzing the theoretical results combined with the experimental ones, we suggest that the affinity difference is caused by the difference of the structure between CYP2C9 and CYP2D6, and the most important residues for enzyme-substrate complexes, such as Phe476, Asn204, Phe100, Leu366 and Arg108 of CYP2C9 and Phe120, Glu216, and Phe483 of CYP2D6 were also identified. |
| WOS关键词 | NONSTEROIDAL ANTIINFLAMMATORY DRUGS ; HUMAN CYTOCHROME P4502C9 ; COX-2 INHIBITORS ; CYCLOOXYGENASE-2 ; OSTEOARTHRITIS ; SELECTIVITY ; MECHANISM ; ENZYMES ; NSAIDS ; ACID |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000249556600012 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273168]  |
| 专题 | 上海药物代谢研究中心 |
| 通讯作者 | Li, Ze-Sheng |
| 作者单位 | 1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Ctr Drug Metab Res, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yao, Yuan,Han, Wei-Wei,Zhou, Yi-Han,et al. Molecular docking study of the affinity of CYP2C9 and CYP2D6 for imrecoxib[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2007,6(3):541-548. |
| APA | Yao, Yuan,Han, Wei-Wei,Zhou, Yi-Han,Li, Ze-Sheng,Li, Qiang,&Zhong, Da-Fang.(2007).Molecular docking study of the affinity of CYP2C9 and CYP2D6 for imrecoxib.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,6(3),541-548. |
| MLA | Yao, Yuan,et al."Molecular docking study of the affinity of CYP2C9 and CYP2D6 for imrecoxib".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 6.3(2007):541-548. |
入库方式： OAI收割
来源：上海药物研究所
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