Designing novel antitrypanosomal agents from a mixed graph-theoretical substructural approach

Alejandro Speck Planche, Marcus Tulius Scotti, Vicente Paulo De Emerenciano, América García López, Enrique Molina Pérez, Eugenio Uriarte

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

35 Citas (Scopus)


Chagas disease is nowadays the most serious parasitic health problem. This disease is caused by Trypanosoma cruzi. The great number of deaths and the insufficient effectiveness of drugs against this parasite have alarmed the scientific community worldwide. In an attempt to overcome this problem, a model for the design and prediction of new antitrypanosomal agents was obtained. This used a mixed approach, containing simple descriptors based on fragments and topological substructural molecular design descriptors. A data set was made up of 188 compounds, 99 of them characterized an antitrypanosomal activity and 88 compounds that belong to other pharmaceutical categories. The model showed, sensitivity, specificity and accuracy values above 85%. Quantitative fragmental contributions were also calculated. Then, and to confirm the quality of the model, 15 structures of molecules tested as antitrypanosomal compounds (that we did not include in this study) were predicted, taking into account the information on the abovementioned calculated fragmental contributions. The model showed an accuracy of 100% which means that the "in silico" methodology developed by our team is promising for the rational design of new antitrypanosomal drugs.

Idioma originalInglés
Páginas (desde-hasta)882-894
Número de páginas13
PublicaciónJournal of Computational Chemistry
EstadoPublicada - mar. 2010
Publicado de forma externa


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