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espanolEn este trabajo se analizaron las relaciones de estructura-actividad para un grupo de derivados del compuesto 5-(nitroheteroaril)-1,3,4-tiadiazol con actividad leishmanicida frente a Leishmania major. Los descriptores utilizados para construir los modelos de regresion fueron de naturaleza topologica y electronica, derivados de la teoria del funcional de la densidad. Los modelos QSAR obtenidos presentaron buena calidad estadistica (R2>0,6 y Q2>0,5), y se validaron mediante la tecnica de validacion cruzada dejando uno fuera. Los modelos se mejoraron utilizando la tecnica jackknife. La validacion externa de los modelos indico buena capacidad predictiva. Por otra parte, los descriptores usados en los modelos indican que el aumento creciente del momento dipolar y el indice de hidrofobicidad disminuyen la actividad biologica. Ademas, el poder electrofilico aumenta la actividad de los derivados. El analisis de reactividad mostro que el grupo nitro presente en estos compuestos es la parte mas reactiva de los derivados. EnglishIn the present work a structure-activity relationship (QSAR) analysis for some derivatives of 5-(5-nitroheteroaryl)-1,3,4-thiadiazols with activity against protozoan Leishmania major; the main cause of leishmaniasis disease was performed. The set of descriptors used to build regression models were from electronic and topological nature, and derived from the density functional theory. QSAR models built enjoy a good statistical quality (R2 > 0,6 and Q2> 0,5) and were validated by cross-validation technique. Moreover, parameters were improved by using the jackknife regression technique. External validation of models showed a good predictive quality. We found that descriptors from the models indicate the increasing of dipole moment and hydrophobicity index tends to worsen the biological activity. Also, electrophilic power improves the effectiveness of 5-(5-nitroheteroaryl)-1,3,4-thiadiazols.The analysis showed that the reactivity nitro group present in these compounds is the most reactive derivative of such part.

Modelado de las Relaciones Cuantitativas Estructura-Actividad (QSAR) de los Derivados 5-(Nitroheteroaril) -1,3,4-tiadiazol con Actividad Leishmanicida