QSAR study and molecular design of open-chain enaminones as anticonvulsant agents

Present work employs the QSAR formalism to predict the ED<SUB>50</SUB> 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 d...

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Autores principales: Garro Martinez, Juan C., Duchowicz, Pablo Román, Estrada, Mario R., Zamarbide, Graciela N., Castro, Eduardo Alberto
Formato: Articulo
Lenguaje:Inglés
Publicado: 2011
Materias:
Ciencias Exactas
Anticonvulsant activity
Flexible descriptors
Open-chain enaminone
QSAR theory
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/84680
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-84680
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Anticonvulsant activity
Flexible descriptors
Open-chain enaminone
QSAR theory
spellingShingle Ciencias Exactas
Anticonvulsant activity
Flexible descriptors
Open-chain enaminone
QSAR theory
Garro Martinez, Juan C.
Duchowicz, Pablo Román
Estrada, Mario R.
Zamarbide, Graciela N.
Castro, Eduardo Alberto
QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
topic_facet Ciencias Exactas
Anticonvulsant activity
Flexible descriptors
Open-chain enaminone
QSAR theory
description Present work employs the QSAR formalism to predict the ED<SUB>50</SUB> 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 ED<SUB>50</SUB> values lower than 10 mg·kg<SUP>-1</SUP> for corresponding pharmacological studies. These compounds are classified as Class 1 and Class 2 according to the Anticonvulsant Selection Project.
format Articulo
Articulo
author Garro Martinez, Juan C.
Duchowicz, Pablo Román
Estrada, Mario R.
Zamarbide, Graciela N.
Castro, Eduardo Alberto
author_facet Garro Martinez, Juan C.
Duchowicz, Pablo Román
Estrada, Mario R.
Zamarbide, Graciela N.
Castro, Eduardo Alberto
author_sort Garro Martinez, Juan C.
title QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
title_short QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
title_full QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
title_fullStr QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
title_full_unstemmed QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
title_sort qsar study and molecular design of open-chain enaminones as anticonvulsant agents
publishDate 2011
url http://sedici.unlp.edu.ar/handle/10915/84680
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