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

Abstract

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.