13C NMR spectral data and molecular descriptors to predict the antioxidant activity of flavonoids

Tissue damage due to oxidative stress is directly linked to development of many, if not all, human morbidity factors and chronic diseases. In this context, the search for dietary natural occurring molecules with antioxidant activity, such as flavonoids, has become essential. In this study, we investigated a set of 41 flavonoids (23 flavones and 18 flavonols) analyzing their structures and biological antioxidant activity. The experimental data were submitted to a QSAR (quantitative structure-activity relationships) study. NMR 13C data were used to perform a Kohonen self-organizing map study, analyzing the weight that each carbon has in the activity. Additionally, we performed MLR (multilinear regression) using GA (genetic algorithms) and molecular descriptors to analyze the role that specific carbons and substitutions play in the activity.

Bibliographic Details

Main Authors:	Scotti,Luciana, Fernandes,Mariane Balerine, Muramatsu,Eric, Emereciano,Vicente de Paula, Tavares,Josean Fechine, Silva,Marcelo Sobral da, Scotti,Marcus Tullius
Format:	Digital revista
Language:	English
Published:	Universidade de São Paulo, Faculdade de Ciências Farmacêuticas 2011
Online Access:	http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502011000200005
Tags:	Add Tag No Tags, Be the first to tag this record!