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	An exploratory theoretical elucidation on the peroxyl-radical-scavenging mechanism and structure-activity relationship of nonsteroidal anti-inflammatory drugs
	Wang, LF; Song, YG; Zhang, XF; Liu, Y
刊名	Bioorganic & medicinal chemistry letters
	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
通讯作者	Liu, y()
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.
WOS关键词	ELECTRON-TRANSFER MECHANISMS ; STEP HYDROGEN-TRANSFER ; ANTIOXIDANT ACTIVITY ; VITAMIN-E ; PHENOLIC ANTIOXIDANTS ; (+)-CATECHIN ; PHARMACOLOGY ; ASSAY
WOS研究方向	Pharmacology & Pharmacy ; Chemistry
WOS类目	Chemistry, Medicinal ; Chemistry, Organic
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000237763500033
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2378497
专题	中国科学院大学
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.

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