Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors

J Med Chem. 2017 Sep 14;60(17):7315-7332. doi: 10.1021/acs.jmedchem.7b00596. Epub 2017 Aug 10.

Abstract

Integrase mutations can reduce the effectiveness of the first-generation FDA-approved integrase strand transfer inhibitors (INSTIs), raltegravir (RAL) and elvitegravir (EVG). The second-generation agent, dolutegravir (DTG), has enjoyed considerable clinical success; however, resistance-causing mutations that diminish the efficacy of DTG have appeared. Our current findings support and extend the substrate envelope concept that broadly effective INSTIs can be designed by filling the envelope defined by the DNA substrates. Previously, we explored 1-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamides as an INSTI scaffold, making a limited set of derivatives, and concluded that broadly effective INSTIs can be developed using this scaffold. Herein, we report an extended investigation of 6-substituents as well the first examples of 7-substituted analogues of this scaffold. While 7-substituents are not well-tolerated, we have identified novel substituents at the 6-position that are highly effective, with the best compound (6p) retaining better efficacy against a broad panel of known INSTI resistant mutants than any analogues we have previously described.

Publication types

  • Research Support, N.I.H., Intramural

MeSH terms

  • Cell Line
  • Crystallography, X-Ray
  • Drug Resistance, Viral
  • HIV Infections / drug therapy
  • HIV Infections / virology
  • HIV Integrase / chemistry
  • HIV Integrase / genetics
  • HIV Integrase / metabolism*
  • HIV Integrase Inhibitors / chemistry*
  • HIV Integrase Inhibitors / pharmacology*
  • HIV-1 / drug effects*
  • HIV-1 / enzymology
  • HIV-1 / genetics
  • HIV-1 / physiology
  • Humans
  • Models, Molecular
  • Mutation
  • Naphthyridines / chemistry*
  • Naphthyridines / pharmacology*
  • Virus Replication / drug effects

Substances

  • HIV Integrase Inhibitors
  • Naphthyridines
  • HIV Integrase