کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1394488 | 1501166 | 2012 | 8 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Computer-assisted rational design, synthesis, and bioassay of non-steroidal anti-inflammatory agents Computer-assisted rational design, synthesis, and bioassay of non-steroidal anti-inflammatory agents](/preview/png/1394488.png)
A focused dataset of previously synthesized and tested [1,2,4]-triazolo[1,5-a]pyridines and pyridine-3-carboxylates was studied by Molecular Field Topology Analysis (MFTA) to identify steric and electronic determinants of anti-inflammatory activity useful for the design and synthesis of new anti-inflammatory agents. Rational design based on the MFTA model identified eleven novel pyridine-3-carboxylates (2a–e and 3a–f) as promising. After synthesis and screening, three of (2a, 2c, 3a) revealed potent anti-inflammatory activity exceeding that of indomethacin, the reference inhibitor for artificially induced edema in rats.
Figure optionsDownload as PowerPoint slideHighlights
► MFTA can effectively identify molecular determinants of anti-inflammatory activity.
► Rational design suggested eleven novel compounds for synthesis and bioassay.
► Three of the eleven compounds were found to be potent anti-inflammatory agents.
Journal: European Journal of Medicinal Chemistry - Volume 50, April 2012, Pages 1–8