QSAR studies on blood-brain barrier permeation

Autores
Luco, Juan Maria; Marchevsky, Eduardo Jorge
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This review focuses on both physicochemical and theoretical QSAR methods for the prediction of drug transport across the blood-brain barrier (BBB). Special emphasis is given to the recent progress that has been made in the modeling of BBB penetration, with a particular focus on the models based on kinetic parameters of BBB permeability dataset. Physicochemical models based on partition coefficients and chromatographic capacity factors, as well as computerized parameters such as polar surface area and hydrogen-bonding descriptors are described and their success and limitations are discussed. Theoretical models based on topological or molecular orbital calculations are summarized and assessed in terms of descriptors, model type, predictive performance and interpretability. Strengths and weaknesses of the various methods are described. Related issues that are mentioned include the transporter-mediated permeation of drugs across the BBB and its implications on the stability and predictive quality of QSAR models.
Fil: Luco, Juan Maria. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Laboratorio de Alimentos; Argentina
Fil: Marchevsky, Eduardo Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Química de San Luis. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Química de San Luis; Argentina
Materia
ABC-TRANSPORTERS
CNS
DIFFUSION
ORGANIC ANION TRANSPORTERS (OATS)
PHARMACOKINETIC (PK) PROFILES
QSAR MODELS
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:11336/99949
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/99949
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling QSAR studies on blood-brain barrier permeationLuco, Juan MariaMarchevsky, Eduardo JorgeABC-TRANSPORTERSCNSDIFFUSIONORGANIC ANION TRANSPORTERS (OATS)PHARMACOKINETIC (PK) PROFILESQSAR MODELShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1This review focuses on both physicochemical and theoretical QSAR methods for the prediction of drug transport across the blood-brain barrier (BBB). Special emphasis is given to the recent progress that has been made in the modeling of BBB penetration, with a particular focus on the models based on kinetic parameters of BBB permeability dataset. Physicochemical models based on partition coefficients and chromatographic capacity factors, as well as computerized parameters such as polar surface area and hydrogen-bonding descriptors are described and their success and limitations are discussed. Theoretical models based on topological or molecular orbital calculations are summarized and assessed in terms of descriptors, model type, predictive performance and interpretability. Strengths and weaknesses of the various methods are described. Related issues that are mentioned include the transporter-mediated permeation of drugs across the BBB and its implications on the stability and predictive quality of QSAR models.Fil: Luco, Juan Maria. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Laboratorio de Alimentos; ArgentinaFil: Marchevsky, Eduardo Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Química de San Luis. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Química de San Luis; ArgentinaBentham Science Publishers2006-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/99949Luco, Juan Maria; Marchevsky, Eduardo Jorge; QSAR studies on blood-brain barrier permeation; Bentham Science Publishers; Current Computer-aided Drug Design; 2; 1; 3-2006; 31-551573-4099CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.eurekaselect.com/55061/articleinfo:eu-repo/semantics/altIdentifier/doi/10.2174/157340906776056437info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:06:11Zoai:ri.conicet.gov.ar:11336/99949instacron: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 10:06:11.411CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv QSAR studies on blood-brain barrier permeation
title QSAR studies on blood-brain barrier permeation
spellingShingle QSAR studies on blood-brain barrier permeation
Luco, Juan Maria
ABC-TRANSPORTERS
CNS
DIFFUSION
ORGANIC ANION TRANSPORTERS (OATS)
PHARMACOKINETIC (PK) PROFILES
QSAR MODELS
title_short QSAR studies on blood-brain barrier permeation
title_full QSAR studies on blood-brain barrier permeation
title_fullStr QSAR studies on blood-brain barrier permeation
title_full_unstemmed QSAR studies on blood-brain barrier permeation
title_sort QSAR studies on blood-brain barrier permeation
dc.creator.none.fl_str_mv Luco, Juan Maria
Marchevsky, Eduardo Jorge
author Luco, Juan Maria
author_facet Luco, Juan Maria
Marchevsky, Eduardo Jorge
author_role author
author2 Marchevsky, Eduardo Jorge
author2_role author
dc.subject.none.fl_str_mv ABC-TRANSPORTERS
CNS
DIFFUSION
ORGANIC ANION TRANSPORTERS (OATS)
PHARMACOKINETIC (PK) PROFILES
QSAR MODELS
topic ABC-TRANSPORTERS
CNS
DIFFUSION
ORGANIC ANION TRANSPORTERS (OATS)
PHARMACOKINETIC (PK) PROFILES
QSAR MODELS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This review focuses on both physicochemical and theoretical QSAR methods for the prediction of drug transport across the blood-brain barrier (BBB). Special emphasis is given to the recent progress that has been made in the modeling of BBB penetration, with a particular focus on the models based on kinetic parameters of BBB permeability dataset. Physicochemical models based on partition coefficients and chromatographic capacity factors, as well as computerized parameters such as polar surface area and hydrogen-bonding descriptors are described and their success and limitations are discussed. Theoretical models based on topological or molecular orbital calculations are summarized and assessed in terms of descriptors, model type, predictive performance and interpretability. Strengths and weaknesses of the various methods are described. Related issues that are mentioned include the transporter-mediated permeation of drugs across the BBB and its implications on the stability and predictive quality of QSAR models.
Fil: Luco, Juan Maria. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Laboratorio de Alimentos; Argentina
Fil: Marchevsky, Eduardo Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Química de San Luis. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Química de San Luis; Argentina
description This review focuses on both physicochemical and theoretical QSAR methods for the prediction of drug transport across the blood-brain barrier (BBB). Special emphasis is given to the recent progress that has been made in the modeling of BBB penetration, with a particular focus on the models based on kinetic parameters of BBB permeability dataset. Physicochemical models based on partition coefficients and chromatographic capacity factors, as well as computerized parameters such as polar surface area and hydrogen-bonding descriptors are described and their success and limitations are discussed. Theoretical models based on topological or molecular orbital calculations are summarized and assessed in terms of descriptors, model type, predictive performance and interpretability. Strengths and weaknesses of the various methods are described. Related issues that are mentioned include the transporter-mediated permeation of drugs across the BBB and its implications on the stability and predictive quality of QSAR models.
publishDate 2006
dc.date.none.fl_str_mv 2006-03
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/11336/99949
Luco, Juan Maria; Marchevsky, Eduardo Jorge; QSAR studies on blood-brain barrier permeation; Bentham Science Publishers; Current Computer-aided Drug Design; 2; 1; 3-2006; 31-55
1573-4099
CONICET Digital
CONICET
url http://hdl.handle.net/11336/99949
identifier_str_mv Luco, Juan Maria; Marchevsky, Eduardo Jorge; QSAR studies on blood-brain barrier permeation; Bentham Science Publishers; Current Computer-aided Drug Design; 2; 1; 3-2006; 31-55
1573-4099
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.eurekaselect.com/55061/article
info:eu-repo/semantics/altIdentifier/doi/10.2174/157340906776056437
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 Bentham Science Publishers
publisher.none.fl_str_mv Bentham Science Publishers
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_ 1842269945614827520
score 12.885934

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