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DPPH• Free Radical Scavenging Activity of Coumarin Derivatives. In Silico and in Vitro Approach
1 , 2 , 3 , 1 , * 2
1  Pharmacy Department, Faculty of Chemistry, Central University “Marta Abreu” of Las Villas, C-54830 Santa Clara, Cuba
2  Equipe de Chimie Moléculaire du Laboratoire CMGPCE, EA 7341, Conservatoire national des arts et métiers, 2 rue Conté,75003, Paris
3  Department of Chemistry, Federal University of Lavras, P.O. Box 3037, 37200-000 Lavras, MG, Brazil


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 ( 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.

Keywords: coumarin; artificial neural networks; antioxidant; QSAR; DPPH; free radical scavengers
Comments on this paper
Gerardo Casañola-Martin
from Prof. Gerardo
Dear authors

This is a very interesting work, using ANN for modeling of DPPH• Free Radical Scavenging Activity of Coumarin Derivatives. In this sense I have a question. Do you consider the use of other machine learning techniques? Why do you choose ANN in first place?
Maité Sylla-Iyarreta Veitía
ANN was employed because Multiple Linear Regression, as the first choice according to the Parsimony principle, didnot provide predictive models according to the established criteria

for model validation. Other machine learning techniques, such as Boosting, Support Vector Machines, Gaussian process, etc. are to be considered in future works.

Stephen jones barigye