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dc.contributor.author
Wenz, Jorge Javier  
dc.date.available
2016-02-29T19:39:35Z  
dc.date.issued
2015-08  
dc.identifier.citation
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  
dc.identifier.issn
0005-2736  
dc.identifier.issn
http://dx.doi.org/10.1016/j.bbamem.2015.07.017  
dc.identifier.uri
http://hdl.handle.net/11336/4544  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/  
dc.subject
Steroid Molecular Property  
dc.subject
Membrane Biophysical Property  
dc.subject
Multivariate Analysis  
dc.subject.classification
Biofísica  
dc.subject.classification
Ciencias Biológicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Molecular properties of steroids involved in their effects on the biophysical state of membranes  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2016-03-30 10:35:44.97925-03  
dc.journal.volume
1848  
dc.journal.pagination
2448-2459  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Maryland  
dc.description.fil
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  
dc.journal.title
Biochimica Et Biophysica Acta - Biomembranes  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/ark/10.1016/j.bbamem.2015.07.017  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/ark/http://www.sciencedirect.com/science/article/pii/S0005273615002394  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/ark/http://www.ncbi.nlm.nih.gov/pubmed/26235747