[en] 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-l-picrylhydrazyl) 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 (𝑄2 ) = 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.
Disciplines :
Biochemistry, biophysics & molecular biology
Author, co-author :
Goya-Jorge, Elizabeth ; Université de Liège - ULiège > Fundamental and Applied Research for Animals and Health (FARAH) > FARAH: Santé publique vétérinaire
Rayar, Anita M; Conservatoire National des Arts et Metiers
Barigye, Stephen J; McGill University [CA] > Department of Chemistry
Jorge Rodríguez, María Elisa; Universidad Central "Marta Abreu" de las Villas > Department of Pharmacy > Pharmaceutical Analysis
Veitía, Maité Sylla-Iyarreta; Conservatoire National des Arts et Metiers
Language :
English
Title :
DPPH• free radical scavenging activity of coumarin derivatives. In silico and in vitro approach
Publication date :
04 December 2015
Event name :
MOL2NET'15, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 1st ed
