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dc.contributor.author
Garro Martinez, Juan Ceferino
dc.contributor.author
Duchowicz, Pablo Román
dc.contributor.author
Estrada, Mario R.
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Zamarbide, Graciela N.
dc.contributor.author
Castro, Eduardo Alberto
dc.date.available
2017-03-16T17:13:20Z
dc.date.issued
2011-09
dc.identifier.citation
Garro Martinez, Juan Ceferino; Duchowicz, Pablo Román; Estrada, Mario R.; Zamarbide, Graciela N.; Castro, Eduardo Alberto; QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents; Molecular Diversity Preservation International; International Journal Of Molecular Sciences; 12; 12; 9-2011; 9354-9368
dc.identifier.issn
1422-0067
dc.identifier.uri
http://hdl.handle.net/11336/13962
dc.description.abstract
Present work employs the QSAR formalism to predict the ED50 anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the prediction of unknown open-chain compounds containing the same types of functional groups in their molecular structure. Two different modeling approaches are applied with the purpose of comparing the consistency of our results: (a) the search of molecular descriptors via multivariable linear regressions; and (b) the calculation of flexible descriptors with the CORAL (CORrelation And Logic) program. Among the results found, we propose some potent candidate open-chain enaminones having ED50 values lower than 10 mg·kg−1 for corresponding pharmacological studies. These compounds are classified as Class 1 and Class 2 according to the Anticonvulsant Selection Project.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Molecular Diversity Preservation International
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Qsar Study
dc.subject
Anticonvulsant
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Molecular Design
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Enaminones
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-03-16T14:34:51Z
dc.journal.volume
12
dc.journal.number
12
dc.journal.pagination
9354-9368
dc.journal.pais
Suiza
dc.description.fil
Fil: Garro Martinez, Juan Ceferino. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de San Luis; Argentina
dc.description.fil
Fil: Duchowicz, Pablo Román. Universidad Nacional de San Luis; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Estrada, Mario R.. Universidad Nacional de San Luis; Argentina
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Fil: Zamarbide, Graciela N.. Universidad Nacional de San Luis; Argentina
dc.description.fil
Fil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.journal.title
International Journal Of Molecular Sciences
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.mdpi.com/1422-0067/12/12/9354
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3257134/
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