New ligand-based approach for the discovery of antitrypanosomal compounds

María Celeste Vega, Alina Montero-Torres, Yovani Marrero-Ponce, Miriam Rolón, Alicia Gómez-Barrio, José Antonio Escario, Vicente J. Arán, Juan José Nogal, Alfredo Meneses-Marcel, Francisco Torrens

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

37 Citas (Scopus)


The antitrypanosomal activity of 10 already synthesized compounds was in silico predicted as well as in vitro and in vivo explored against Trypanosoma cruzi. For the computational study, an approach based on non-stochastic linear fingerprints to the identification of potential antichagasic compounds is introduced. Molecular structures of 66 organic compounds, 28 with antitrypanosomal activity and 38 having other clinical uses, were parameterized by means of the TOMOCOMD-CARDD software. A linear classification function was derived allowing the discrimination between active and inactive compounds with a confidence of 95%. As predicted, seven compounds showed antitrypanosomal activity (%AE > 70) against epimastigotic forms of T. cruzi at a concentration of 100 μg/mL. After an unspecific cytotoxic assay, three compounds were evaluated against amastigote forms of the parasite. An in vivo test was carried out for one of the studied compounds.

Idioma originalInglés
Páginas (desde-hasta)1898-1904
Número de páginas7
PublicaciónBioorganic and Medicinal Chemistry Letters
EstadoPublicada - 1 abr. 2006
Publicado de forma externa


Profundice en los temas de investigación de 'New ligand-based approach for the discovery of antitrypanosomal compounds'. En conjunto forman una huella única.

Citar esto