| dc.creator | Garro Martinez, Juan C. | |
| dc.creator | Duchowicz, Pablo Román | |
| dc.creator | Estrada, Mario R. | |
| dc.creator | Zamarbide, Graciela N. | |
| dc.creator | Castro, Eduardo Alberto | |
| dc.date | 2011 | |
| dc.date | 2019-11-01T18:45:10Z | |
| dc.identifier | http://sedici.unlp.edu.ar/handle/10915/84680 | |
| dc.identifier | issn:1422-0067 | |
| dc.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. | |
| dc.description | Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas | |
| dc.description | Facultad de Ciencias Exactas | |
| dc.format | application/pdf | |
| dc.format | 9354-9368 | |
| dc.language | en | |
| dc.rights | http://creativecommons.org/licenses/by/3.0/ | |
| dc.rights | Creative Commons Attribution 3.0 Unported (CC BY 3.0) | |
| dc.subject | Ciencias Exactas | |
| dc.subject | Anticonvulsant activity | |
| dc.subject | Flexible descriptors | |
| dc.subject | Open-chain enaminone | |
| dc.subject | QSAR theory | |
| dc.title | QSAR study and molecular design of open-chain enaminones as anticonvulsant agents | |
| dc.type | Articulo | |
| dc.type | Articulo | |
