An exploratory theoretical elucidation on the peroxyl-radical-scavenging mechanism and structure-activity relationship of nonsteroidal anti-inflammatory drugs
文献类型：期刊论文
| 作者 | Wang, LF; Song, YG; Zhang, XF; Liu, Y |
| 刊名 | BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
 |
| 出版日期 | 2006-06-15 |
| 卷号 | 16期号:12页码:3241-3244 |
| 关键词 | Antioxidants Nsaids Dft Free Radicals |
| ISSN号 | 0960-894X |
| DOI | 10.1016/j.bmcl.2006.03.054 |
| 英文摘要 | The peroxyl-radical-scavenging mechanism of some nonsteroidal anti-inflammatory drugs (NSAIDs), namely tolmetin, ketorolac, indomethacin, acemetacin, and oxaprozin, is clarified by combined density functional theory (DFT) calculations. It is revealed that H-atom-abstraction rather than electron transfer reaction is involved in the radical-scavenging process of these NSAIDs in polar aqueous solution. This seems contrary to the common viewpoint that the latter is predominant in polar media. The calculated results also show that H-atorn at C(beta) or C(gamma)) position is readily to be abstracted, and the lowest C-H bond dissociation enthalpy (BDE) can qualitatively account for the activity difference for the five NSAIDs. (c) 2006 Elsevier Ltd. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000237763500033 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/58047]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Liu, Y |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, Ctr Mol Sci, Inst Chem, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, LF,Song, YG,Zhang, XF,et al. An exploratory theoretical elucidation on the peroxyl-radical-scavenging mechanism and structure-activity relationship of nonsteroidal anti-inflammatory drugs[J]. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,2006,16(12):3241-3244. |
| APA | Wang, LF,Song, YG,Zhang, XF,&Liu, Y.(2006).An exploratory theoretical elucidation on the peroxyl-radical-scavenging mechanism and structure-activity relationship of nonsteroidal anti-inflammatory drugs.BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,16(12),3241-3244. |
| MLA | Wang, LF,et al."An exploratory theoretical elucidation on the peroxyl-radical-scavenging mechanism and structure-activity relationship of nonsteroidal anti-inflammatory drugs".BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 16.12(2006):3241-3244. |
入库方式： OAI收割
来源：化学研究所
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