Novel bifunctional quinolonyl diketo acid derivatives as HIV-1 integrase inhibitors: design, synthesis, biological activities, and mechanism of action

J Med Chem. 2006 Mar 23;49(6):1939-45. doi: 10.1021/jm0511583.

Abstract

The virally encoded integrase protein is an essential enzyme in the life cycle of the HIV-1 virus and represents an attractive and validated target in the development of therapeutics against HIV infection. Drugs that selectively inhibit this enzyme, when used in combination with inhibitors of reverse transcriptase and protease, are believed to be highly effective in suppressing the viral replication. Among the HIV-1 integrase inhibitors, the beta-diketo acids (DKAs) represent a major lead for anti-HIV-1 drug development. In this study, novel bifunctional quinolonyl diketo acid derivatives were designed, synthesized, and tested for their inhibitory ability against HIV-1 integrase. The compounds are potent inhibitors of integrase activity. Particularly, derivative 8 is a potent IN inhibitor for both steps of the reaction (3'-processing and strand transfer) and exhibits both high antiviral activity against HIV-1 infected cells and low cytotoxicity. Molecular modeling studies provide a plausible mechanism of action, which is consistent with ligand SARs and enzyme photo-cross-linking experiments.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Catalytic Domain
  • Cell Line
  • DNA, Viral / chemistry
  • Drug Design
  • HIV Integrase / chemistry
  • HIV Integrase / metabolism*
  • HIV Integrase Inhibitors / chemical synthesis*
  • HIV Integrase Inhibitors / chemistry
  • HIV Integrase Inhibitors / pharmacology
  • HIV-1 / drug effects*
  • Humans
  • Hydroxybutyrates / chemical synthesis*
  • Hydroxybutyrates / chemistry
  • Hydroxybutyrates / pharmacology
  • Keto Acids / chemical synthesis*
  • Keto Acids / chemistry
  • Keto Acids / pharmacology
  • Models, Molecular
  • Protein Binding
  • Protein Structure, Tertiary
  • Quinolones / chemical synthesis*
  • Quinolones / chemistry
  • Quinolones / pharmacology
  • Structure-Activity Relationship

Substances

  • 3,6-(3-hydroxy-5-oxa-1,4-dioxo-6-phenyl-2-hexenyl)-4(1H)-quinolinone
  • DNA, Viral
  • HIV Integrase Inhibitors
  • Hydroxybutyrates
  • Keto Acids
  • Quinolones
  • HIV Integrase