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Bioorg Med Chem Lett. 2013 Feb 15;23(4):1110-3. doi: 10.1016/j.bmcl.2012.11.115. Epub 2012 Dec 12.

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

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  • 1Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA.

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.

Copyright © 2012 Elsevier Ltd. All rights reserved.

PMID:
23298809
[PubMed - indexed for MEDLINE]
PMCID:
PMC3561933
Free PMC Article
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