New organofluorine building blocks: inhibition of the malarial aspartic proteases plasmepsin II and IV by alicyclic alpha,alpha-difluoroketone hydrates

Org Biomol Chem. 2009 Oct 7;7(19):3947-57. doi: 10.1039/b908489d. Epub 2009 Jul 24.

Abstract

The development of new therapeutic agents against malaria has become urgent during the past few decades, due to an increased prevalence of drug-resistant strains of malaria-causing Plasmodium parasites. Possible targets are the hemoglobin-degrading aspartic proteases, the plasmepsins. While acyclic alpha,alpha-difluoroketone hydrates have been introduced into peptidomimetics to bind to the catalytic Asp dyad of aspartic proteases, alicyclic derivatives were unknown. This paper describes a versatile synthesis of hydrated alicyclic alpha,alpha-difluoro-cyclopentanones and -cyclohexanones, decorated with appropriate substituents to fill the S1/S3 and the "flap-open" pocket at the enzyme active sites. Their biological activity was tested against plasmepsin II and IV, revealing an IC(50) value (concentration of an inhibitor at which 50% maximum initial velocity is observed) of 7 microM for the best ligand. Reference inhibitors with a protonated secondary ammonium centre to address the catalytic dyad showed similar binding affinities. The X-ray crystal structure of a cyclic alpha,alpha-difluoroketone hydrate revealed the ability of these novel building blocks to participate in H-bonding networks. The hydration of difluoroketones was also investigated in solution. An exemplary study showed that the equilibrium constants for the hydration of alpha,alpha-difluorinated cyclohexanones are much higher than those for the corresponding cyclopentanones.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antimalarials / chemical synthesis
  • Antimalarials / chemistry
  • Antimalarials / metabolism
  • Antimalarials / pharmacology
  • Aspartic Acid Endopeptidases / antagonists & inhibitors*
  • Aspartic Acid Endopeptidases / chemistry
  • Aspartic Acid Endopeptidases / metabolism
  • Crystallography, X-Ray
  • Fluorine / chemistry*
  • Humans
  • Ketones / chemical synthesis
  • Ketones / chemistry*
  • Ketones / metabolism
  • Ketones / pharmacology*
  • Magnetic Resonance Spectroscopy
  • Malaria / enzymology*
  • Models, Molecular
  • Molecular Conformation
  • Protease Inhibitors / chemical synthesis
  • Protease Inhibitors / chemistry*
  • Protease Inhibitors / metabolism
  • Protease Inhibitors / pharmacology*
  • Water / chemistry

Substances

  • Antimalarials
  • Ketones
  • Protease Inhibitors
  • Water
  • Fluorine
  • Aspartic Acid Endopeptidases
  • plasmepsin