QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors

Autores
Mercader, Andrew Gustavo; Pomilio, Alicia Beatriz
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We performed a predictive analysis based on Quantitative Structure-Activity Relationships (QSAR) of a very important property of flavonoids which is the inhibition (IC50) of influenza H1N1 virus neuraminidase. The best linear model constructed from 20 molecular structures incorporated four molecular descriptors, selected from more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors. The obtained model suggests that the activity depends on the electric charges, masses and polarizabilities of the atoms present in the molecule as well as its conformation. The model showed good predictive ability established by the theoretical and external test set validations.
Fil: Mercader, Andrew Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Bioquímica y Medicina Molecular. Universidad de Buenos Aires. Facultad Medicina. Instituto de Bioquímica y Medicina Molecular; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; Argentina
Fil: Pomilio, Alicia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Bioquímica y Medicina Molecular. Universidad de Buenos Aires. Facultad Medicina. Instituto de Bioquímica y Medicina Molecular; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; Argentina
Materia
Biflavonoids
Enhanced Replacement Method
Flavonoids
Influenza H1n1 Virus Neuraminidase Inhibition
Qsar
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:11336/67581
Acceder
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network_name_str CONICET Digital (CONICET)
spelling QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitorsMercader, Andrew GustavoPomilio, Alicia BeatrizBiflavonoidsEnhanced Replacement MethodFlavonoidsInfluenza H1n1 Virus Neuraminidase InhibitionQsarhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We performed a predictive analysis based on Quantitative Structure-Activity Relationships (QSAR) of a very important property of flavonoids which is the inhibition (IC50) of influenza H1N1 virus neuraminidase. The best linear model constructed from 20 molecular structures incorporated four molecular descriptors, selected from more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors. The obtained model suggests that the activity depends on the electric charges, masses and polarizabilities of the atoms present in the molecule as well as its conformation. The model showed good predictive ability established by the theoretical and external test set validations.Fil: Mercader, Andrew Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Bioquímica y Medicina Molecular. Universidad de Buenos Aires. Facultad Medicina. Instituto de Bioquímica y Medicina Molecular; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; ArgentinaFil: Pomilio, Alicia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Bioquímica y Medicina Molecular. Universidad de Buenos Aires. Facultad Medicina. Instituto de Bioquímica y Medicina Molecular; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; ArgentinaElsevier France-editions Scientifiques Medicales Elsevier2010-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/67581Mercader, Andrew Gustavo; Pomilio, Alicia Beatriz; QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors; Elsevier France-editions Scientifiques Medicales Elsevier; European Journal of Medical Chemistry; 45; 5; 5-2010; 1724-17300223-5234CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.ejmech.2010.01.005info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0223523410000450info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:43:55Zoai:ri.conicet.gov.ar:11336/67581instacron: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:34982025-09-03 09:43:56.123CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors
title QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors
spellingShingle QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors
Mercader, Andrew Gustavo
Biflavonoids
Enhanced Replacement Method
Flavonoids
Influenza H1n1 Virus Neuraminidase Inhibition
Qsar
title_short QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors
title_full QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors
title_fullStr QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors
title_full_unstemmed QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors
title_sort QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors
dc.creator.none.fl_str_mv Mercader, Andrew Gustavo
Pomilio, Alicia Beatriz
author Mercader, Andrew Gustavo
author_facet Mercader, Andrew Gustavo
Pomilio, Alicia Beatriz
author_role author
author2 Pomilio, Alicia Beatriz
author2_role author
dc.subject.none.fl_str_mv Biflavonoids
Enhanced Replacement Method
Flavonoids
Influenza H1n1 Virus Neuraminidase Inhibition
Qsar
topic Biflavonoids
Enhanced Replacement Method
Flavonoids
Influenza H1n1 Virus Neuraminidase Inhibition
Qsar
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We performed a predictive analysis based on Quantitative Structure-Activity Relationships (QSAR) of a very important property of flavonoids which is the inhibition (IC50) of influenza H1N1 virus neuraminidase. The best linear model constructed from 20 molecular structures incorporated four molecular descriptors, selected from more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors. The obtained model suggests that the activity depends on the electric charges, masses and polarizabilities of the atoms present in the molecule as well as its conformation. The model showed good predictive ability established by the theoretical and external test set validations.
Fil: Mercader, Andrew Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Bioquímica y Medicina Molecular. Universidad de Buenos Aires. Facultad Medicina. Instituto de Bioquímica y Medicina Molecular; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; Argentina
Fil: Pomilio, Alicia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Instituto de Bioquímica y Medicina Molecular. Universidad de Buenos Aires. Facultad Medicina. Instituto de Bioquímica y Medicina Molecular; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Houssay. Programa de Radicales Libres; Argentina
description We performed a predictive analysis based on Quantitative Structure-Activity Relationships (QSAR) of a very important property of flavonoids which is the inhibition (IC50) of influenza H1N1 virus neuraminidase. The best linear model constructed from 20 molecular structures incorporated four molecular descriptors, selected from more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors. The obtained model suggests that the activity depends on the electric charges, masses and polarizabilities of the atoms present in the molecule as well as its conformation. The model showed good predictive ability established by the theoretical and external test set validations.
publishDate 2010
dc.date.none.fl_str_mv 2010-05
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/11336/67581
Mercader, Andrew Gustavo; Pomilio, Alicia Beatriz; QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors; Elsevier France-editions Scientifiques Medicales Elsevier; European Journal of Medical Chemistry; 45; 5; 5-2010; 1724-1730
0223-5234
CONICET Digital
CONICET
url http://hdl.handle.net/11336/67581
identifier_str_mv Mercader, Andrew Gustavo; Pomilio, Alicia Beatriz; QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors; Elsevier France-editions Scientifiques Medicales Elsevier; European Journal of Medical Chemistry; 45; 5; 5-2010; 1724-1730
0223-5234
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ejmech.2010.01.005
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0223523410000450
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
application/pdf
dc.publisher.none.fl_str_mv Elsevier France-editions Scientifiques Medicales Elsevier
publisher.none.fl_str_mv Elsevier France-editions Scientifiques Medicales 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_ 1842268633084985344
score 13.13397

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