DPPH• Free Radical Scavenging Activity of Coumarin Derivatives. In silico and in vitro Approach
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Date
2015
Journal Title
Journal ISSN
Volume Title
Publisher
Mol2Net
Abstract
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.
Description
Keywords
coumarin, artificial neural networks, antioxidant, QSAR
Citation
Jorge, E. G., Rayar, A. M., Barigye, S. J., & Jorge, M. E. (2015). DPPH• Free Radical Scavenging Activity of Coumarin Derivatives. In silico and in vitro Approach.