Next Article in Journal
Monitoring Insulin Aggregation via Capillary Electrophoresis
Next Article in Special Issue
On the Several Molecules and Nanostructures of Water
Previous Article in Journal
The Relationships Between Biological Activities and Structure of Flavan-3-Ols
Previous Article in Special Issue
Topological Anisotropy of Stone-Wales Waves in Graphenic Fragments
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

1,* , 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)
View Full-Text   |   Download PDF [262 KB, uploaded 19 June 2014]   |   Browse Figures


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 (CC BY 3.0).

Supplementary material


Share & Cite This Article

Further Mendeley | CiteULike
Export to BibTeX |
EndNote |
MDPI and ACS Style

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.

View more citation formats

Related Articles

Article Metrics

For more information on the journal, click here


[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert