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Article Dans Une Revue International Journal of Molecular Sciences Année : 2016

Development of an in silico model of DPPH• free radical scavenging capacity: prediction of antioxidant activity of a coumarin type compounds

Résumé

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 2 ext " 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 pIC 50 values.
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Origine : Publication financée par une institution
Licence : CC BY - Paternité

Dates et versions

hal-01487390 , version 1 (04-09-2023)

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Paternité

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Elizabeth Goya Jorge, Anita Maria Rayar, Stephen Jones Barigye, María Elisa Jorge Rodríguez, Maité Sylla-Iyarreta Veitía. Development of an in silico model of DPPH• free radical scavenging capacity: prediction of antioxidant activity of a coumarin type compounds. International Journal of Molecular Sciences, 2016, 17 (6), pp.1-10. ⟨10.3390/ijms17060881⟩. ⟨hal-01487390⟩
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