Castillo Garit, Juan AlbertoVega, Maria CelesteRolón, MiriamMarrero Ponce, YovaniGómez Barrio, AliciaEscario, José A.Alvarez Bello, AlfredoMontero Torres, AlinaTorrens, FranciscoPérez Giménez, FacundoArán, Vicente J.Abad, Concepción2018-03-122018-03-12201102235234https://dspace.uclv.edu.cu/handle/123456789/8888Two-dimensional bond-based linear indices and linear discriminant analysis are used in this report to perform a quantitative structureeactivity relationship study to identify new trypanosomicidal compounds. A database with 143 anti-trypanosomal and 297 compounds having other clinical uses, are utilized to develop the theoretical models. The best discriminant models computed using bond-based linear indices provides accuracies greater than 90 for both training and test sets. Our models identify as anti-trypanosomals five out of nine compounds of a set of already-synthesized substances. The in vitro anti-trypanosomal activity of this set against epimastigote forms of Trypanosoma cruzi is assayed. Both models show a perfect agreement between theoretical predictions and experimental results. The compounds identified as active ones show more than 98% of anti-epimastigote elimination (AE) at a concentration of 100 mg/mL. Besides, three compounds show more than 70% of AE at a concentration of 10 mg/mL. Finally, compounds with the best “activity against epimastigote forms/unspecific cytotoxicity” ratio are evaluated using an amastigote susceptibility assay. It should be noticed that, compound Va7-71 exhibit a 100% of intracellular amastigote elimination and shows similar activity when compared to a standard trypanosomicidal as nifurtimox. Finally, we can emphasize that, the present algorithm constitutes a step forward in the search for efficient ways of discovering new anti-trypanosomal compoundsen-USEste documento es propiedad patrimonial de la editorial ELSEVIER BV que se reserva todos los derechos. La UCLV reproduce el mismo con fines exclusivamente educativos y cientificos, restringiendo su empleo a la comunidad universitaria de nuestro centro. Los usarios están obligados a emplear este documento sin ánimos de lucro y sin realizar otras reproducciones, así como a citar el material y sus autores cada vez que sea utilizado.Bond-based linear indicesTrypanosoma cruziTrypanosomicidalAnti-epimastigote eliminationAmastigote susceptibility assayTrypanosoma cruziLigand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental supportArticleElsevier BV10.1016/j.ejmech.2011.04.057