Molecular properties of steroids involved in their effects on the biophysical state of membranes
- Autores
- Wenz, Jorge Javier
- Año de publicación
- 2015
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The activity of steroids on membranes was studied in relation to their ordering, rigidifying, condensing and/or raft promoting ability. The structures of 82 steroids were modeled by a semi-empirical procedure (AM1) and 245 molecular descriptors were next computed on the optimized energy conformations. Principal component analysis, mean contrasting and logistic regression were used to correlate the molecular properties with 212 cases of documented activities. It was possible to group steroids based on their properties and activities, indicating that steroids having similar molecular properties have similar activities on membranes. Steroids having high values of area, partition coefficient, volume, number of rotatable bonds, molar refractivity, polarizability or mass displayed ordering, rigidifying, condensing and/or raft promoting activity on membranes higher than those steroids having low values in such molecular properties. After a variable selection procedure circumventing correlation problems among descriptors, area and log P were found as the most relevant properties in governing and predicting the activity of steroids on membranes. A logistic regression model as a function of the area and log P of the steroids is proposed, which is able to predict correctly 92.5% of the cases. A rationale of the findings is discussed.
Fil: Wenz, Jorge Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico CONICET Bahía Blanca. Instituto de Investigaciones Bioquímicas Bahía Blanca (i); Argentina - Materia
-
Steroid Molecular Property
Membrane Biophysical Property
Multivariate Analysis - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/4544
Ver los metadatos del registro completo
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Molecular properties of steroids involved in their effects on the biophysical state of membranesWenz, Jorge JavierSteroid Molecular PropertyMembrane Biophysical PropertyMultivariate Analysishttps://purl.org/becyt/ford/1.6https://purl.org/becyt/ford/1The activity of steroids on membranes was studied in relation to their ordering, rigidifying, condensing and/or raft promoting ability. The structures of 82 steroids were modeled by a semi-empirical procedure (AM1) and 245 molecular descriptors were next computed on the optimized energy conformations. Principal component analysis, mean contrasting and logistic regression were used to correlate the molecular properties with 212 cases of documented activities. It was possible to group steroids based on their properties and activities, indicating that steroids having similar molecular properties have similar activities on membranes. Steroids having high values of area, partition coefficient, volume, number of rotatable bonds, molar refractivity, polarizability or mass displayed ordering, rigidifying, condensing and/or raft promoting activity on membranes higher than those steroids having low values in such molecular properties. After a variable selection procedure circumventing correlation problems among descriptors, area and log P were found as the most relevant properties in governing and predicting the activity of steroids on membranes. A logistic regression model as a function of the area and log P of the steroids is proposed, which is able to predict correctly 92.5% of the cases. A rationale of the findings is discussed.Fil: Wenz, Jorge Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico CONICET Bahía Blanca. Instituto de Investigaciones Bioquímicas Bahía Blanca (i); ArgentinaElsevier Science2015-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/4544Wenz, Jorge Javier; Molecular properties of steroids involved in their effects on the biophysical state of membranes; Elsevier Science; Biochimica Et Biophysica Acta - Biomembranes; 1848; 8-2015; 2448-24590005-2736http://dx.doi.org/10.1016/j.bbamem.2015.07.017enginfo:eu-repo/semantics/altIdentifier/ark/10.1016/j.bbamem.2015.07.017info:eu-repo/semantics/altIdentifier/ark/http://www.sciencedirect.com/science/article/pii/S0005273615002394info:eu-repo/semantics/altIdentifier/ark/http://www.ncbi.nlm.nih.gov/pubmed/26235747info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:07:34Zoai:ri.conicet.gov.ar:11336/4544instacron: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:34982025-09-29 10:07:34.524CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Molecular properties of steroids involved in their effects on the biophysical state of membranes |
title |
Molecular properties of steroids involved in their effects on the biophysical state of membranes |
spellingShingle |
Molecular properties of steroids involved in their effects on the biophysical state of membranes Wenz, Jorge Javier Steroid Molecular Property Membrane Biophysical Property Multivariate Analysis |
title_short |
Molecular properties of steroids involved in their effects on the biophysical state of membranes |
title_full |
Molecular properties of steroids involved in their effects on the biophysical state of membranes |
title_fullStr |
Molecular properties of steroids involved in their effects on the biophysical state of membranes |
title_full_unstemmed |
Molecular properties of steroids involved in their effects on the biophysical state of membranes |
title_sort |
Molecular properties of steroids involved in their effects on the biophysical state of membranes |
dc.creator.none.fl_str_mv |
Wenz, Jorge Javier |
author |
Wenz, Jorge Javier |
author_facet |
Wenz, Jorge Javier |
author_role |
author |
dc.subject.none.fl_str_mv |
Steroid Molecular Property Membrane Biophysical Property Multivariate Analysis |
topic |
Steroid Molecular Property Membrane Biophysical Property Multivariate Analysis |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.6 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
The activity of steroids on membranes was studied in relation to their ordering, rigidifying, condensing and/or raft promoting ability. The structures of 82 steroids were modeled by a semi-empirical procedure (AM1) and 245 molecular descriptors were next computed on the optimized energy conformations. Principal component analysis, mean contrasting and logistic regression were used to correlate the molecular properties with 212 cases of documented activities. It was possible to group steroids based on their properties and activities, indicating that steroids having similar molecular properties have similar activities on membranes. Steroids having high values of area, partition coefficient, volume, number of rotatable bonds, molar refractivity, polarizability or mass displayed ordering, rigidifying, condensing and/or raft promoting activity on membranes higher than those steroids having low values in such molecular properties. After a variable selection procedure circumventing correlation problems among descriptors, area and log P were found as the most relevant properties in governing and predicting the activity of steroids on membranes. A logistic regression model as a function of the area and log P of the steroids is proposed, which is able to predict correctly 92.5% of the cases. A rationale of the findings is discussed. Fil: Wenz, Jorge Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico CONICET Bahía Blanca. Instituto de Investigaciones Bioquímicas Bahía Blanca (i); Argentina |
description |
The activity of steroids on membranes was studied in relation to their ordering, rigidifying, condensing and/or raft promoting ability. The structures of 82 steroids were modeled by a semi-empirical procedure (AM1) and 245 molecular descriptors were next computed on the optimized energy conformations. Principal component analysis, mean contrasting and logistic regression were used to correlate the molecular properties with 212 cases of documented activities. It was possible to group steroids based on their properties and activities, indicating that steroids having similar molecular properties have similar activities on membranes. Steroids having high values of area, partition coefficient, volume, number of rotatable bonds, molar refractivity, polarizability or mass displayed ordering, rigidifying, condensing and/or raft promoting activity on membranes higher than those steroids having low values in such molecular properties. After a variable selection procedure circumventing correlation problems among descriptors, area and log P were found as the most relevant properties in governing and predicting the activity of steroids on membranes. A logistic regression model as a function of the area and log P of the steroids is proposed, which is able to predict correctly 92.5% of the cases. A rationale of the findings is discussed. |
publishDate |
2015 |
dc.date.none.fl_str_mv |
2015-08 |
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/11336/4544 Wenz, Jorge Javier; Molecular properties of steroids involved in their effects on the biophysical state of membranes; Elsevier Science; Biochimica Et Biophysica Acta - Biomembranes; 1848; 8-2015; 2448-2459 0005-2736 http://dx.doi.org/10.1016/j.bbamem.2015.07.017 |
url |
http://hdl.handle.net/11336/4544 http://dx.doi.org/10.1016/j.bbamem.2015.07.017 |
identifier_str_mv |
Wenz, Jorge Javier; Molecular properties of steroids involved in their effects on the biophysical state of membranes; Elsevier Science; Biochimica Et Biophysica Acta - Biomembranes; 1848; 8-2015; 2448-2459 0005-2736 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/ark/10.1016/j.bbamem.2015.07.017 info:eu-repo/semantics/altIdentifier/ark/http://www.sciencedirect.com/science/article/pii/S0005273615002394 info:eu-repo/semantics/altIdentifier/ark/http://www.ncbi.nlm.nih.gov/pubmed/26235747 |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier Science |
publisher.none.fl_str_mv |
Elsevier Science |
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 |
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1844613937115430912 |
score |
13.070432 |