Present work employs the QSAR formalism to predict the ED50 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 ED50 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.
The formalism of the QSAR Theory is employed to establish mathematical relationships that link the molecular structure of ringed enaminones to their observed antiepileptic activity. The design of predictive linear regression models, solely based on the available experimental information, involved the simultaneous analysis of 1312 theoretical descriptors calculated with Dragon software. This QSAR study that is based both on classic antiepileptics and second-generation anticonvulsant drugs, including compounds of the enaminone type, allowed the proposal of novel ringed enaminone derivatives as possible antiepileptic agents, posing a similar or even better predicted biological activity when compared to other commonly used drugs.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.