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Updated: May 25, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
QSAR study and molecular design of open-chain enaminones as anticonvulsant agents
Juan C Garro Martinez1, Pablo R Duchowicz, Mario R Estrada
1Department of Chemistry, National University of San Luis, Chacabuco 917, San Luis 5700, Argentine. jcgarro@unsl.edu.ar
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.
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