期刊
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
卷 70, 期 -, 页码 350-357出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2013.09.052
关键词
5-Trifluoromethyl-Delta(2)-pyrazolines; 3-Trifluoromethylpyrazoles; 5-Trifluoromethylpyrazoles; Anti-inflammatory activity; COX-2; Docking
资金
- Department of Science and Technology, New Delhi, India
- University of Dublin, Trinity College, Dublin, Ireland
- Council of Scientific and Industrial Research, New Delhi
- HEA-PRTLI-4 program
Searching for new anti-inflammatory agents, we have prepared a series of potential COX-2 inhibitors, 1-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-5-trifluoromethyl-Delta(2)-pyrazolines (3) and 1-(4,6-dimethylpyrimidin-2-yl)-3-trifluoromethylpyrazoles (4), by refluxing 2-hydrazino-4,6-dimethylpyrimidine (1) with a number of trifluoromethyl-beta-diketones (2) in ethanol. Further dehydration of compounds (3) to the corresponding 1-(4,6-dimethylpyrimidin-2-yl)-5-trifluoromethylpyrazoles (5) was also achieved. Fifteen of these compounds were screened for their anti-inflammatory activity using the carrageenan-induced rat paw edema assay. While all the compounds exhibited significant anti-inflammatory activity (47-76%) as compared to indomethacin (78%), 3-trifluoromethylpyrazoles (4) were found to be the most effective agents (62-76%). To rationalize this anti-inflammatory activity, docking experiments molecular dynamics simulations were performed to study the ability of these compounds to bind into the active site of the COX-2 enzyme. (C) 2013 Elsevier Masson SAS. All rights reserved.
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