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

Abstract:

Present work employs the QSAR formalism to pbkp_redict the ED 50 anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the pbkp_rediction 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. © 2011 by the authors; licensee MDPI, Basel, Switzerland.