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

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

1,* , 2
,
1
,
1
 and
2
1 Department of Chemistry, National University of San Luis, Chacabuco 917, San Luis 5700, Argentine 2 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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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.
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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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