Structure-based design, synthesis, and biological evaluation of irreversible human rhinovirus 3C protease inhibitors. 2. Peptide structure-activity studies

J Med Chem. 1998 Jul 16;41(15):2819-34. doi: 10.1021/jm9800696.

Abstract

The structure-based design, chemical synthesis, and biological evaluation of various peptide-derived human rhinovirus (HRV) 3C protease (3CP) inhibitors are described. These compounds are comprised of an ethyl propenoate Michael acceptor moiety and a tripeptidyl binding determinant. The systematic modification of each amino acid residue present in the binding determinant as well as the N-terminal functionality is described. Such modifications are shown to provide irreversible HRV-14 3CP inhibitors with anti-3CP activities (kobs/[I]) ranging from 60 to 280 000 M-1 s-1 and antiviral EC50's which approach 0.15 microM. An optimized inhibitor which incorporates several improvements identified by the structure-activity studies is also described. This molecule displays very rapid irreversible inhibition of HRV-14 3CP (kobs/[I] = 800 000 M-1 s-1) and potent antiviral activity against HRV-14 in cell culture (EC50 = 0.056 microM). A 1.9 A crystal structure of an S-alkylthiocarbamate-containing inhibitor complexed with HRV-2 3CP is also detailed.

MeSH terms

  • 3C Viral Proteases
  • Antiviral Agents* / chemical synthesis
  • Antiviral Agents* / chemistry
  • Antiviral Agents* / metabolism
  • Antiviral Agents* / pharmacology
  • Binding Sites
  • Cell Line, Transformed
  • Crystallography, X-Ray
  • Cysteine Endopeptidases / chemistry
  • Cysteine Endopeptidases / metabolism*
  • Cysteine Proteinase Inhibitors* / chemical synthesis
  • Cysteine Proteinase Inhibitors* / chemistry
  • Cysteine Proteinase Inhibitors* / metabolism
  • Cysteine Proteinase Inhibitors* / pharmacology
  • Drug Design*
  • Drug Evaluation, Preclinical
  • Humans
  • Oligopeptides* / chemical synthesis
  • Oligopeptides* / chemistry
  • Oligopeptides* / metabolism
  • Oligopeptides* / pharmacology
  • Rhinovirus / drug effects*
  • Rhinovirus / enzymology
  • Structure-Activity Relationship
  • Viral Proteins*

Substances

  • Antiviral Agents
  • Cysteine Proteinase Inhibitors
  • Oligopeptides
  • Viral Proteins
  • Cysteine Endopeptidases
  • 3C Viral Proteases