Computer-assisted rational design, synthesis, and bioassay of non-steroidal anti-inflammatory agents

Adel S. Girgis, Srinivasa R. Tala, Polina V. Oliferenko, Alexander A. Oliferenko, Alan R. Katritzky

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)1-8
Number of pages8
JournalEuropean Journal of Medicinal Chemistry
Volume50
DOIs
StatePublished - Apr 1 2012

Keywords

  • 3D QSAR
  • Anti-inflammatory activity
  • Non-steroidal
  • Rational design

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