Articulo
QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
Autor
Garro Martinez, Juan C.
Duchowicz, Pablo Román
Estrada, Mario R.
Zamarbide, Graciela N.
Castro, Eduardo Alberto
Institución
Resumen
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. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas Facultad de Ciencias Exactas