Artículo

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

Bollini, MarielaIcon ; Gallardo Macias, Ricardo; Spasov, Krasimir A.; Tirado Rives, Julian; Anderson, Karen S.; Jorgensen, William L.
Fecha de publicación: 12/2012
Editorial: Elsevier
Revista: Bioorganic & Medicinal Chemistry Letters
ISSN: 0960-894X
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

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.
Palabras clave: Anti-Hiv Agents , Computer-Aided Drug Design , Free-Energy Calculations , Nnrtis
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
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URI: http://hdl.handle.net/11336/22884
URL: http://www.sciencedirect.com/science/article/pii/S0960894X12015673
DOI: http://dx.doi.org/10.1016/j.bmcl.2012.11.115
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Citación
Bollini, Mariela; Gallardo Macias, Ricardo; Spasov, Krasimir A.; Tirado Rives, Julian; Anderson, Karen S.; et al.; Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency; Elsevier; Bioorganic & Medicinal Chemistry Letters; 23; 4; 12-2012; 1110-1113
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