EventsMOL2NET'15, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 1st ed.
Event submissions
Published
with-doi10.3390/MOL2NET-1-b024
This submission belongs to the session 01. CHEMBIO.INFO-01: Cheminfo., Chemom., Comput. Quantum Chem. & Bioinfo. Congress, Cambridge, UK-Chapel Hill and Richmond, USA, 2015 of the event MOL2NET'15, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 1st ed.
Published date
04 Dec, 2015
Citation
Elizabeth Goya Jorge, Anita Maria Rayar, Stephen Jones Barigye, María Elisa Jorge Rodríguez, Maité Sylla-Iyarreta Veitía, DPPH• Free Radical Scavenging Activity of Coumarin Derivatives. In Silico and in Vitro Approach, in Proceedings of MOL2NET'15, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 1st ed., 5 December–15 December 2015, MDPI: Basel, Switzerland, doi: 10.3390/MOL2NET-1-b024
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DPPH• Free Radical Scavenging Activity of Coumarin Derivatives. In Silico and in Vitro Approach

Elizabeth Goya Jorge 1
Anita Maria Rayar 2
Stephen Jones Barigye 3
image
María Elisa Jorge Rodríguez 1
Maité Sylla-Iyarreta Veitía 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
Abstract

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
Manuscript
6-MOL2NET_Goya_Sylla_et_al_FINAL_30_11_2015.pdf
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