Development of an in Silico Model of DPPH‚ Free Radical Scavenging Capacity: Prediction of Antioxidant Activity of Coumarin Type Compounds
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Date
2016
Journal Title
Journal ISSN
Volume Title
Publisher
International Journal of Molecular Sciences
Abstract
A quantitative structure-activity relationship (QSAR) study of the 2,2-diphenyl-l-picrylhydrazyl (DPPH•) radical scavenging ability of 1373 chemical compounds, using DRAGON molecular descriptors (MD) and the neural network technique, a technique based on the multilayer multilayer perceptron (MLP), was developed. The built model demonstrated a satisfactory performance for the training (R2=0.713)
and test set (Q2ext=0.654)
, respectively. To gain greater insight on the relevance of the MD contained in the MLP model, sensitivity and principal component analyses were performed. Moreover, structural and mechanistic interpretation was carried out to comprehend the relationship of the variables in the model with the modeled property. The constructed MLP model was employed to predict the radical scavenging ability for a group of coumarin-type compounds. Finally, in order to validate the model’s predictions, an in vitro assay for one of the compounds (4-hydroxycoumarin) was performed, showing a satisfactory proximity between the experimental and predicted pIC50 values
Description
Keywords
artificial neural networks, MLP, antioxidant, QSAR, DPPH, free radical scavenger, coumarin
Citation
Goya Jorge, E., Rayar, A. M., Barigye, S. J., Jorge Rodríguez, M. E., & Sylla-Iyarreta Veitía, M. (2016). Development of an in Silico Model of DPPH• Free Radical Scavenging Capacity: Prediction of Antioxidant Activity of Coumarin Type Compounds. International Journal of Molecular Sciences, 17(6), 881.https://doi.org/10.3390/ijms17060881