N-benzoylpyrazoles are novel small-molecule inhibitors of human neutrophil elastase

J Med Chem. 2007 Oct 4;50(20):4928-38. doi: 10.1021/jm070600+. Epub 2007 Sep 12.

Abstract

Human neutrophil elastase (NE) plays an important role in the pathogenesis of pulmonary disease. Using high-throughput chemolibrary screening, we identified 10 N-benzoylpyrazole derivatives that were potent NE inhibitors. Nine additional NE inhibitors were identified through further screening of N-benzoylpyrazole analogues. Evaluation of inhibitory activity against a range of proteases showed high specificity for NE, although several derivatives were also potent inhibitors of chymotrypsin. Analysis of reaction kinetics and inhibitor stability revealed that N-benzoylpyrazoles were pseudoirreversible competitive inhibitors of NE. Structure-activity relationship (SAR) analysis demonstrated that modification of N-benzoylpyrazole ring substituents modulated enzyme selectivity and potency. Furthermore, molecular modeling of the binding of selected active and inactive compounds to the NE active site revealed that active compounds fit well into the catalytic site, whereas inactive derivatives contained substituents or conformations that hindered binding or accessibility to the catalytic residues. Thus, N-benzoylpyrazole derivatives represent novel structural templates that can be utilized for further development of efficacious NE inhibitors.

Publication types

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

MeSH terms

  • Anti-Inflammatory Agents, Non-Steroidal / chemistry*
  • Catalytic Domain
  • Chymotrypsin / antagonists & inhibitors
  • Chymotrypsin / chemistry
  • Databases, Factual
  • Drug Stability
  • Humans
  • Hydrolysis
  • Kinetics
  • Leukocyte Elastase / antagonists & inhibitors*
  • Leukocyte Elastase / chemistry*
  • Models, Molecular*
  • Protein Binding
  • Pyrazoles / chemistry*
  • Structure-Activity Relationship

Substances

  • Anti-Inflammatory Agents, Non-Steroidal
  • Pyrazoles
  • Chymotrypsin
  • Leukocyte Elastase