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dc.contributor.author
Bollini, Mariela  
dc.contributor.author
Gallardo Macias, Ricardo  
dc.contributor.author
Spasov, Krasimir A.  
dc.contributor.author
Tirado Rives, Julian  
dc.contributor.author
Anderson, Karen S.  
dc.contributor.author
Jorgensen, William L.  
dc.date.available
2017-08-23T19:32:18Z  
dc.date.issued
2012-12  
dc.identifier.citation
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  
dc.identifier.issn
0960-894X  
dc.identifier.uri
http://hdl.handle.net/11336/22884  
dc.description.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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Anti-Hiv Agents  
dc.subject
Computer-Aided Drug Design  
dc.subject
Free-Energy Calculations  
dc.subject
Nnrtis  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2017-08-22T21:24:16Z  
dc.journal.volume
23  
dc.journal.number
4  
dc.journal.pagination
1110-1113  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Ámsterdam  
dc.description.fil
Fil: Bollini, Mariela. University of Yale; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina  
dc.description.fil
Fil: Gallardo Macias, Ricardo. University of Yale; Estados Unidos  
dc.description.fil
Fil: Spasov, Krasimir A.. University of Yale. School of Medicine; Estados Unidos  
dc.description.fil
Fil: Tirado Rives, Julian. University of Yale; Estados Unidos  
dc.description.fil
Fil: Anderson, Karen S.. University of Yale. School of Medicine; Estados Unidos  
dc.description.fil
Fil: Jorgensen, William L.. University of Yale; Estados Unidos  
dc.journal.title
Bioorganic & Medicinal Chemistry Letters  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0960894X12015673  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.bmcl.2012.11.115  

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