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

ABSTRACT: Present work employs the QSAR formalism to predict the ED(50) 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(50) 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.

SUBMITTER: Garro Martinez JC

PROVIDER: S-EPMC3257134 | biostudies-literature | 2011

REPOSITORIES: biostudies-literature

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

Garro Martinez Juan C JC Duchowicz Pablo R PR Estrada Mario R MR Zamarbide Graciela N GN Castro Eduardo A EA

International journal of molecular sciences 20111214 12

Present work employs the QSAR formalism to predict the ED(50) 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 desc ...[more]

PMID: 22272137

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