Inhibition of the severe acute respiratory syndrome 3CL protease by peptidomimetic alpha,beta-unsaturated esters

Bioorg Med Chem. 2005 Sep 1;13(17):5240-52. doi: 10.1016/j.bmc.2005.05.065.

Abstract

The proteolytic processing of polyproteins by the 3CL protease of severe acute respiratory syndrome coronavirus is essential for the viral propagation. A series of tripeptide alpha,beta-unsaturated esters and ketomethylene isosteres, including AG7088, are synthesized and assayed to target the 3CL protease. Though AG7088 is inactive (IC50 > 100 microM), the ketomethylene isosteres and tripeptide alpha,beta-unsaturated esters containing both P1 and P2 phenylalanine residues show modest inhibitory activity (IC50 = 11-39 microM). The Phe-Phe dipeptide inhibitors 18a-e are designed on the basis of computer modeling of the enzyme-inhibitor complex. The most potent inhibitor 18c with an inhibition constant of 0.52 microM is obtained by condensation of the Phe-Phe dipeptide alpha,beta-unsaturated ester with 4-(dimethylamino)cinnamic acid. The cell-based assays also indicate that 18c is a nontoxic anti-SARS agent with an EC50 value of 0.18 microM.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Blotting, Western
  • Chlorocebus aethiops
  • Computer Simulation
  • Coronavirus 3C Proteases
  • Cysteine Endopeptidases
  • Endopeptidases / chemistry
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / pharmacology*
  • Esters
  • Isoxazoles / chemistry
  • Isoxazoles / pharmacology*
  • Kinetics
  • Magnetic Resonance Spectroscopy
  • Mass Spectrometry / methods
  • Models, Molecular
  • Molecular Mimicry*
  • Peptides / chemistry
  • Peptides / pharmacology*
  • Phenylalanine / analogs & derivatives
  • Pyrrolidinones / chemistry
  • Pyrrolidinones / pharmacology*
  • Valine / analogs & derivatives
  • Vero Cells
  • Viral Proteins / antagonists & inhibitors*
  • Viral Proteins / chemistry

Substances

  • Enzyme Inhibitors
  • Esters
  • Isoxazoles
  • Peptides
  • Pyrrolidinones
  • Viral Proteins
  • Phenylalanine
  • Endopeptidases
  • Cysteine Endopeptidases
  • Coronavirus 3C Proteases
  • Valine
  • rupintrivir