Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency

Mariela Bollini, Ricardo Gallardo-Macias, Krasimir A. Spasov, Julian Tirado-Rives, Karen S. Anderson, William L. Jorgensen

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved activity towards Tyr181Cys containing variants was pursued with the assistance of free energy perturbation (FEP) calculations. Optimization of the 4-R substituent in 1 led to ethyl and isopropyl analogs 1e and 1f with 1-7 nM potency towards both the wild-type virus and a Tyr181C variant.

Original languageEnglish (US)
Pages (from-to)1110-1113
Number of pages4
JournalBioorganic and Medicinal Chemistry Letters
Volume23
Issue number4
DOIs
StatePublished - Feb 15 2013
Externally publishedYes

Keywords

  • Anti-HIV agents
  • Computer-aided drug design
  • Free-energy calculations
  • NNRTIs

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