Development of an in Silico Model of DPPH• Free Radical Scavenging Capacity: Prediction of Antioxidant Activity of Coumarin Type CompoundsReport as inadecuate




Development of an in Silico Model of DPPH• Free Radical Scavenging Capacity: Prediction of Antioxidant Activity of Coumarin Type Compounds - Download this document for free, or read online. Document in PDF available to download.

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Pharmacy Department, Faculty of Chemistry and Pharmacy, Central University -Marta Abreu- of Las Villas, C-54830 Santa Clara, Cuba

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Equipe de Chimie Moléculaire du Laboratoire CMGPCE, EA 7341, Conservatoire National des Arts et Métiers, 2 rue Conté, 75003 Paris, France

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Department of Chemistry, Federal University of Lavras, P.O. Box 3037, 37200-000 Lavras, Brazil





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Academic Editor: Humberto González-Díaz

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 R 2 = 0.713 and test set Q ext 2 = 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. View Full-Text

Keywords: artificial neural networks; MLP; antioxidant; QSAR; DPPH•; free radical scavenger; coumarin artificial neural networks; MLP; antioxidant; QSAR; DPPH•; free radical scavenger; coumarin





Author: Elizabeth Goya Jorge 1, Anita Maria Rayar 2, Stephen J. Barigye 3, María Elisa Jorge Rodríguez 1 and Maité Sylla-Iyarreta Veitía 2,*

Source: http://mdpi.com/



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