Biochemically based design of cyclooxygenase-2 (COX-2) inhibitors: facile conversion of nonsteroidal antiinflammatory drugs to potent and highly selective COX-2 inhibitors

Proc Natl Acad Sci U S A. 2000 Jan 18;97(2):925-30. doi: 10.1073/pnas.97.2.925.

Abstract

All nonsteroidal antiinflammatory drugs (NSAIDs) inhibit the cyclooxygenase (COX) isozymes to different extents, which accounts for their anti-inflammatory and analgesic activities and their gastrointestinal side effects. We have exploited biochemical differences between the two COX enzymes to identify a strategy for converting carboxylate-containing NSAIDs into selective COX-2 inhibitors. Derivatization of the carboxylate moiety in moderately selective COX-1 inhibitors, such as 5,8,11,14-eicosatetraynoic acid (ETYA) and arylacetic and fenamic acid NSAIDs, exemplified by indomethacin and meclofenamic acid, respectively, generated potent and selective COX-2 inhibitors. In the indomethacin series, esters and primary and secondary amides are superior to tertiary amides as selective inhibitors. Only the amide derivatives of ETYA and meclofenamic acid inhibit COX-2; the esters are either inactive or nonselective. Inhibition kinetics reveal that indomethacin amides behave as slow, tight-binding inhibitors of COX-2 and that selectivity is a function of the time-dependent step. Site-directed mutagenesis of murine COX-2 indicates that the molecular basis for selectivity differs from the parent NSAIDs and from diarylheterocycles. Selectivity arises from novel interactions at the opening and at the apex of the substrate-binding site. Lead compounds in the present study are potent inhibitors of COX-2 activity in cultured inflammatory cells. Furthermore, indomethacin amides are orally active, nonulcerogenic, anti-inflammatory agents in an in vivo model of acute inflammation. Expansion of this approach can be envisioned for the modification of all carboxylic acid-containing NSAIDs into selective COX-2 inhibitors.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • 5,8,11,14-Eicosatetraynoic Acid / analogs & derivatives
  • 5,8,11,14-Eicosatetraynoic Acid / pharmacology
  • Amides
  • Animals
  • Anti-Inflammatory Agents, Non-Steroidal / chemistry
  • Anti-Inflammatory Agents, Non-Steroidal / pharmacology
  • Cell Line
  • Cyclooxygenase 2
  • Cyclooxygenase 2 Inhibitors
  • Cyclooxygenase Inhibitors / chemistry
  • Cyclooxygenase Inhibitors / pharmacology*
  • Drug Design
  • Edema / prevention & control
  • Esters
  • Gastrointestinal Diseases / chemically induced
  • Hindlimb
  • Humans
  • Indomethacin / adverse effects
  • Indomethacin / analogs & derivatives
  • Indomethacin / pharmacology
  • Isoenzymes / pharmacology*
  • Kinetics
  • Macrophages / cytology
  • Macrophages / drug effects
  • Macrophages / enzymology
  • Male
  • Meclofenamic Acid / analogs & derivatives
  • Meclofenamic Acid / pharmacology
  • Membrane Proteins
  • Mice
  • Prostaglandin-Endoperoxide Synthases / pharmacology*
  • Rats
  • Rats, Sprague-Dawley
  • Sheep

Substances

  • Amides
  • Anti-Inflammatory Agents, Non-Steroidal
  • Cyclooxygenase 2 Inhibitors
  • Cyclooxygenase Inhibitors
  • Esters
  • Isoenzymes
  • Membrane Proteins
  • 5,8,11,14-Eicosatetraynoic Acid
  • Meclofenamic Acid
  • Cyclooxygenase 2
  • PTGS2 protein, human
  • Prostaglandin-Endoperoxide Synthases
  • Indomethacin