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QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents.
- Source :
-
International Journal of Molecular Sciences . Dec2011, Vol. 12 Issue 12, p9354-9368. 15p. 3 Diagrams, 3 Charts, 2 Graphs. - Publication Year :
- 2011
-
Abstract
- 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16616596
- Volume :
- 12
- Issue :
- 12
- Database :
- Academic Search Index
- Journal :
- International Journal of Molecular Sciences
- Publication Type :
- Academic Journal
- Accession number :
- 70490590
- Full Text :
- https://doi.org/10.3390/ijms12129354