Structure-based design, synthesis, and biological evaluation of irreversible human rhinovirus 3C protease inhibitors. 6. Structure-activity studies of orally bioavailable, 2-pyridone-containing peptidomimetics

J Med Chem. 2002 Apr 11;45(8):1607-23. doi: 10.1021/jm010469k.

Abstract

The structure-based design, chemical synthesis, and biological evaluation of various 2-pyridone-containing human rhinovirus (HRV) 3C protease (3CP) inhibitors are described. These compounds are comprised of a peptidomimetic binding determinant and a Michael acceptor moiety, which forms an irreversible covalent adduct with the active site cysteine residue of the 3C enzyme. The 2-pyridone-containing inhibitors typically display improved 3CP inhibition properties relative to related peptide-derived molecules along with more favorable antiviral properties. The cocrystal structure of one pyridone-derived 3CP inhibitor complexed with HRV-2 3CP is also described along with certain ab initio conformation analyses. Optimization of the 2-pyridone-containing compounds is shown to provide several highly active 3CP inhibitors (k(obs)/[I] > 500,00 M(-1) s(-1)) that function as potent antirhinoviral agents (EC(50) = <0.05 microM) against multiple virus serotypes in cell culture. One 2-pyridone-containing 3CP inhibitor is shown to be bioavailable in the dog after oral dosing (F = 48%).

MeSH terms

  • 3C Viral Proteases
  • Administration, Oral
  • Animals
  • Antiviral Agents / chemical synthesis*
  • Antiviral Agents / chemistry
  • Antiviral Agents / pharmacology
  • Biological Availability
  • Crystallography, X-Ray
  • Cysteine Endopeptidases
  • Dogs
  • Drug Stability
  • Humans
  • In Vitro Techniques
  • Ligands
  • Microsomes, Liver / metabolism
  • Models, Molecular
  • Molecular Mimicry
  • Peptides / chemistry*
  • Protease Inhibitors / chemical synthesis*
  • Protease Inhibitors / chemistry
  • Protease Inhibitors / pharmacology
  • Protein Binding
  • Pyridones / chemical synthesis*
  • Pyridones / chemistry
  • Pyridones / pharmacology
  • Rhinovirus / enzymology*
  • Structure-Activity Relationship
  • Viral Proteins / antagonists & inhibitors*

Substances

  • Antiviral Agents
  • Ligands
  • Peptides
  • Protease Inhibitors
  • Pyridones
  • Viral Proteins
  • Cysteine Endopeptidases
  • 3C Viral Proteases