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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; in revised form: 7 November 2011 / Accepted: 24 November 2011 / Published: 14 December 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.
Keywords: QSAR theory; anticonvulsant activity; open-chain enaminone; flexible descriptors
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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.
Garro Martinez JC, Duchowicz PR, Estrada MR, Zamarbide GN, Castro EA. QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents. International Journal of Molecular Sciences. 2011; 12(12):9354-9368.
Garro Martinez, Juan C.; Duchowicz, Pablo R.; Estrada, Mario R.; Zamarbide, Graciela N.; Castro, Eduardo A. 2011. "QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents." Int. J. Mol. Sci. 12, no. 12: 9354-9368.