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

Buscador

Application of Molecular Topology in the search for new composites based on Azaaurones derived from natural Aurones as potential antimalarial

Abstract

Malaria is a parasitic disease transmitted by vectors of the genus Anopheles, which has a devastating effect on public health globally. In 2015, were reported 438.000 Malaria deaths, with the African continent being the most affected. One of the causes of this concerning rate of deaths is the appearance of pharmacoresistences in the different species of Plasmodium. For this reason is important the developing of new antimalarial agents. In the present study we used molecular topology to develop QSAR models capable of predicting the antimalarial activity of a group of compounds derived from natural Aurones. Using the linear discriminant analysis, a model was found capable of classify correctly the activity of 33 out of the 35 compounds studied (93%). In order to predict the compounds’ antimalarial potency, we performed a multilinear regression analysis, which was capable of explaining 83% of the variance. The model was validated by a cross-validation and a randomness test. Finally, the selected model was applied in the search for new compounds with potential antimalarial activity.

Keywords: Plasmodium, Malaria, Aurones, Anopheles, QSAR Analysis, Molecular Topology

Downloads

Download data is not yet available.