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Int. J. Mol. Sci. 2011, 12(12), 9354-9368; doi:10.3390/ijms12129354

QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents

Department of Chemistry, National University of San Luis, Chacabuco 917, San Luis 5700, Argentine
INIFTA, (CCT-La Plata-CONICET), Diag. 113 y 64, C.C. 16, Suc.4, La Plata 1900, Argentine
Author to whom correspondence should be addressed.
Received: 15 September 2011 / Revised: 7 November 2011 / Accepted: 24 November 2011 / Published: 14 December 2011
(This article belongs to the Special Issue Atoms in Molecules and in Nanostructures)
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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. View Full-Text
Keywords: QSAR theory; anticonvulsant activity; open-chain enaminone; flexible descriptors QSAR theory; anticonvulsant activity; open-chain enaminone; flexible descriptors

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Garro Martinez, J.C.; Duchowicz, P.R.; Estrada, M.R.; Zamarbide, G.N.; Castro, E.A. QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents. Int. J. Mol. Sci. 2011, 12, 9354-9368.

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