Nereis. Interdisciplinary Ibero-American Journal of Methods, Modelling and Simulation.


Application of molecular topology in the prediction of new compounds with anti-trypanosomal cytotoxic activity


Chagas disease is a protozoan anthropozoonosis primarily transmitted by vectors. America is the main affected continent, although it is considered a worldwide neglected tropical disease. Only two drugs with a high toxicity level are available for its treatment. Because of this, it is necessary to make an effort in order to develop new effective and safe therapies. In this study, molecular topology was used to create a QSAR model to predict anti-trypanosomal cytotoxic activity in a group of 39 compounds. Linear discriminant analysis correctly classified 93.3 % of the active studied compounds. To predict the anti-trypanosomal potency, multilinear regression analysis was used; being this capable of explaining 90.8 % of the variance. Both analyses were validated by an internal “leave some out” test. The resulting model was applied to new compounds, selecting eight of them as potential active molecules that could be used in future preclinical studies.


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