Enantioselective inhibition of reverse transcriptase (RT) of HIV-1 by non-racemic indole-based trifluoropropanoates developed by asymmetric catalysis using recyclable organocatalysts

Org Biomol Chem. 2013 Dec 28;11(48):8463-75. doi: 10.1039/c3ob41667d. Epub 2013 Nov 8.

Abstract

Herein, we report the development of efficient inhibitors of reverse transcriptase (RT) of HIV-1 based on indole-alkyl trifluoropyruvate derivatives by a TZM-bl cell assay. The inhibitory activities of the two enantiomers and the corresponding racemic mixture have been compared. TZM-bl cells exhibited strong enantioselective discrimination for the (R)-configuration, among these indole derivatives, the most active compound R-12, with a 5-NO2 substituent, gave the best result when tested in the TZM-bl cells on HIV virus type HIV-1IIIB, with an EC50 value of 0.019 μM, CC50 value of 210.697 μM and SI (selectivity index, CC50/EC50) value of 11,089, respectively. The cell test showed that, in most cases, the R-enantiomer was superior to the Rac-mixture, which was better than the corresponding S-enantiomer. The results indicated that the R-enantiomer is the most favorable configuration as an efficient HIV-1 inhibitor. Molecular modeling studies suggested a structural basis for the enantioselectivity of RT towards this class of molecules.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anti-HIV Agents / chemistry
  • Anti-HIV Agents / pharmacology
  • Cell Line
  • HIV Infections / drug therapy
  • HIV Infections / enzymology
  • HIV Infections / virology
  • HIV Reverse Transcriptase / antagonists & inhibitors*
  • HIV-1 / drug effects
  • HIV-1 / enzymology*
  • Halogenation
  • Humans
  • Indoles / chemistry*
  • Indoles / pharmacology*
  • Models, Molecular
  • Propionates / chemistry
  • Propionates / pharmacology
  • Reverse Transcriptase Inhibitors / chemistry*
  • Reverse Transcriptase Inhibitors / pharmacology*
  • Stereoisomerism

Substances

  • Anti-HIV Agents
  • Indoles
  • Propionates
  • Reverse Transcriptase Inhibitors
  • indole
  • HIV Reverse Transcriptase