Development of an in Silico Model of DPPH‚ Free Radical Scavenging Capacity: Prediction of Antioxidant Activity of Coumarin Type Compounds

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dc.contributor.authorJorge, Elizabeth Goya
dc.contributor.authorBarigye, Stephen J.
dc.contributor.authorRodríguez, María Elisa Jorge
dc.contributor.authorVeitía, Maité Sylla-Iyarreta
dc.date.accessioned2023-02-09T17:47:36Z
dc.date.available2023-02-09T17:47:36Z
dc.date.issued2016
dc.description.abstractA 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 valuesen_US
dc.identifier.citationGoya 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/ijms17060881en_US
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7715
dc.language.isoenen_US
dc.publisherInternational Journal of Molecular Sciencesen_US
dc.subjectartificial neural networksen_US
dc.subjectMLPen_US
dc.subjectantioxidanten_US
dc.subjectQSARen_US
dc.subjectDPPHen_US
dc.subjectfree radical scavengeren_US
dc.subjectcoumarinen_US
dc.titleDevelopment of an in Silico Model of DPPH‚ Free Radical Scavenging Capacity: Prediction of Antioxidant Activity of Coumarin Type Compoundsen_US
dc.typeArticleen_US
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