Bioorganic & Medicinal Chemistry Letters 2013-02-15

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

文献索引：Bioorg. Med. Chem. Lett. 23(4) , 1110-3, (2013)

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摘要

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.