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Medicinal chemical optimization of fluorescent pyrrole-based COX-2 probes.

Sachin B WaghVladimir MaslivetcJames J La ClairAlexander Kornienko
Published in: Tetrahedron (2022)
Recent studies have demonstrated the ability of human prostaglandin-endoperoxide synthase 2 (COX-2) to guide the formation of fluorescent pyrroles through the Paal-Knorr reaction resulting in the discovery of a central motif. This initial discovery prompted further exploration of this motif for the design of COX-2 inhibitors through the modifications of the substituents on the pyrrole core. This effort led to the discovery of a set of pyrroles whose activity was comparable to Celecoxib, an orally prescribed nonsteroidal anti-inflammatory COX-2 inhibitor. Furthermore, structure-activity relationship (SAR) data, important for the discovery of COX-2 inhibitors, has been obtained.
Keyphrases
  • small molecule
  • high throughput
  • living cells
  • anti inflammatory
  • endothelial cells
  • quantum dots
  • structure activity relationship
  • machine learning
  • fluorescence imaging
  • label free
  • artificial intelligence
  • case control