Browsing by Author "Rayar, Anita Maria"

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    DPPH• Free Radical Scavenging Activity of Coumarin Derivatives. In silico and in vitro Approach
    (Mol2Net, 2015) Jorge, Elizabeth Goya; Rayar, Anita Maria; Barigye, Stephen Jones; Rodríguez, María Elisa Jorge; Veitía, Maite Sylla Iyarreta
    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 (R2) = 0.71, an external correlation coefficient (𝑄𝑒𝑥𝑡 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.