13C NMR spectral data and molecular descriptors to predict the antioxidant activity of flavonoids / Dados espectrais de RMN 13C e descritores moleculares para prever a atividade antioxidante dos flavonóides
Scotti, Luciana; Fernandes, Mariane Balerine; Muramatsu, Eric; Emereciano, Vicente de Paula; Tavares, Josean Fechine; Silva, Marcelo Sobral da; Scotti, Marcus Tullius.
Braz. j. pharm. sci
; 47(2): 241-249, Apr.-June 2011. ilus, tab
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| LILACS | ID: lil-595812
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.
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BR40.1
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