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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. December 2008, Volume 7, Number 12, 260-273

Application of Molecular Topology to Predict the Inhibition of Trypanosoma cruzi Cruzain by Thiosemicarbazones
Ramón García-Domenech, Luciana Barbosa, Matilde Lacarra, Mauricio Salazar, and Jorge Gálvez
Internet Electron. J. Mol. Des. 2008, 7, 260-273

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Abstract:
The main goal of the present work is finding a classification mathematical model of the inhibitory activity against T. cruzi cruzain through molecular topology. This is particularly interesting since the finding of new therapeutic alternatives for Chagas disease continues to be a very difficult task as demonstrated by the low number of lead drugs approved by the international agencies in the later years in this field. Molecular topology, a formalism based on describing the molecules as hydrogen-depleted graphs, as well as linear discriminant analysis, a statistical tool capable to distinguish between two or more categories or objects, have been used to the search of new active compounds by virtual screening throughout databases. Linear discriminant analysis has been developed with a group of thiosemicarbazone and semicarbazone derivates. A mathematical model comprised of one discriminant function has been selected. The model is able to classify correctly 92.8% of the compounds from the training set. We have built up a virtual library with several hundreds of thiosemicarbazone derivatives for virtually seeking and optimizing the inhibitory activity against T. cruzi cruzain. Molecular topology has been successfully used to find a QSAR model classification the inhibitory activity against T. cruzi cruzain of a group of thiosimicarbazone and semicarbazone derivates.

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