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

Autores
Bollini, Mariela; Gallardo Macias, Ricardo; Spasov, Krasimir A.; Tirado Rives, Julian; Anderson, Karen S.; Jorgensen, William L.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Bollini, Mariela. University of Yale; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Gallardo Macias, Ricardo. University of Yale; Estados Unidos
Fil: Spasov, Krasimir A.. University of Yale. School of Medicine; Estados Unidos
Fil: Tirado Rives, Julian. University of Yale; Estados Unidos
Fil: Anderson, Karen S.. University of Yale. School of Medicine; Estados Unidos
Fil: Jorgensen, William L.. University of Yale; Estados Unidos
Materia
Anti-Hiv Agents
Computer-Aided Drug Design
Free-Energy Calculations
Nnrtis
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/22884
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/22884
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potencyBollini, MarielaGallardo Macias, RicardoSpasov, Krasimir A.Tirado Rives, JulianAnderson, Karen S.Jorgensen, William L.Anti-Hiv AgentsComputer-Aided Drug DesignFree-Energy CalculationsNnrtishttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Design 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.Fil: Bollini, Mariela. University of Yale; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Gallardo Macias, Ricardo. University of Yale; Estados UnidosFil: Spasov, Krasimir A.. University of Yale. School of Medicine; Estados UnidosFil: Tirado Rives, Julian. University of Yale; Estados UnidosFil: Anderson, Karen S.. University of Yale. School of Medicine; Estados UnidosFil: Jorgensen, William L.. University of Yale; Estados UnidosElsevier2012-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/22884Bollini, 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; 1110-11130960-894XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0960894X12015673info:eu-repo/semantics/altIdentifier/doi/10.1016/j.bmcl.2012.11.115info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-01-08T13:03:10Zoai:ri.conicet.gov.ar:11336/22884instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982026-01-08 13:03:10.438CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
title Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
spellingShingle Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
Bollini, Mariela
Anti-Hiv Agents
Computer-Aided Drug Design
Free-Energy Calculations
Nnrtis
title_short Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
title_full Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
title_fullStr Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
title_full_unstemmed Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
title_sort Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
dc.creator.none.fl_str_mv Bollini, Mariela
Gallardo Macias, Ricardo
Spasov, Krasimir A.
Tirado Rives, Julian
Anderson, Karen S.
Jorgensen, William L.
author Bollini, Mariela
author_facet Bollini, Mariela
Gallardo Macias, Ricardo
Spasov, Krasimir A.
Tirado Rives, Julian
Anderson, Karen S.
Jorgensen, William L.
author_role author
author2 Gallardo Macias, Ricardo
Spasov, Krasimir A.
Tirado Rives, Julian
Anderson, Karen S.
Jorgensen, William L.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Anti-Hiv Agents
Computer-Aided Drug Design
Free-Energy Calculations
Nnrtis
topic Anti-Hiv Agents
Computer-Aided Drug Design
Free-Energy Calculations
Nnrtis
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Bollini, Mariela. University of Yale; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Gallardo Macias, Ricardo. University of Yale; Estados Unidos
Fil: Spasov, Krasimir A.. University of Yale. School of Medicine; Estados Unidos
Fil: Tirado Rives, Julian. University of Yale; Estados Unidos
Fil: Anderson, Karen S.. University of Yale. School of Medicine; Estados Unidos
Fil: Jorgensen, William L.. University of Yale; Estados Unidos
description 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.
publishDate 2012
dc.date.none.fl_str_mv 2012-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/22884
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
0960-894X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/22884
identifier_str_mv 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
0960-894X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0960894X12015673
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.bmcl.2012.11.115
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1853775656506097664
score 12.747614

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