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 journalArticlepeer-review

24 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 2012

Bibliographical note

Funding Information:
This study was supported by research grant of U.S.–Egypt Joint Board on Scientific and Technological Cooperation , grant no. MAN10-007-002 . We also thank the Pharmacology Department, National Research Centre, Cairo, Egypt for pharmacological activity screening. We greatly appreciate valuable advice from Dr. Vladimir Palyulin and Dr. Eugene Radchenko as well as the access granted to the MFTA software. We thank the University of Florida , and the Kenan Foundation for financial support.

Keywords

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

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