Molecular modeling, synthesis, and preliminary biological evaluation of glutathione-S-transferase inhibitors as potential therapeutic agents

J Med Chem. 2005 Sep 22;48(19):6084-9. doi: 10.1021/jm0504609.


Changes in the GSH/GST system have been found to correlate with resistance to anticancer alkylating agents, presumably through accelerated detoxification of these drugs since some GSTs have been shown to catalyze the conjugation of GSH to specific antineoplastic agents. GSH-alkyl derivatives were designed by molecular modeling, synthesized, and tested as inhibitors of human GST-Pi.

MeSH terms

  • Catalytic Domain
  • Ethylene Oxide / analogs & derivatives*
  • Ethylene Oxide / chemical synthesis*
  • Ethylene Oxide / chemistry
  • Glutathione / analogs & derivatives*
  • Glutathione / chemical synthesis*
  • Glutathione / chemistry
  • Glutathione Transferase / antagonists & inhibitors*
  • Glutathione Transferase / chemistry*
  • Humans
  • Models, Molecular
  • Quantitative Structure-Activity Relationship


  • Glutathione Transferase
  • Glutathione
  • Ethylene Oxide