<strong>DPPH&bull; Free Radical Scavenging Activity of Coumarin Derivatives.<em> In Silico </em>and<em> in Vitro </em>Approach</strong>

Abstract

Published: 4 December 2015Abstract: The interest of coumarins as antioxidant agents has attracted much attention in recent years. A quantitative structure-activity relationship (QSAR) study of the DPPH• (2,2-diphenyl-lpicrylhydrazyl) radical scavenging ability of chemical compounds, based on the 0-3D DRAGON molecular descriptors and an artificial neural networks (ANN) technique was developed. The built mathematical model showed a correlation coefficient for the training set (R 2 ) = 0.71, an external correlation coefficient ( 2 ) = 0.65 and it was used to predict the antioxidant activity of 4-hydroxycoumarin derivatives. Besides, an experimental in vitro assay was developed for the reference compound of this group (4-hydroxycoumarin) and the results obtained confirmed the predictions made by the ANN.