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

Authors

  • Luciana Scotti University Federal of Paraíba; Laboratory of Pharmaceutical Technology
  • Mariane Balerine Fernandes University of São Paulo; Faculty of Pharmaceutical Sciences
  • Eric Muramatsu University of São Paulo; Faculty of Pharmaceutical Sciences
  • Vicente de Paula Emereciano University of São Paulo; Institute of Chemistry
  • Josean Fechine Tavares University Federal of Paraíba; Laboratory of Pharmaceutical Technology
  • Marcelo Sobral da Silva University Federal of Paraíba; Laboratory of Pharmaceutical Technology
  • Marcus Tullius Scotti Federal University of Paraiba; Center of Applied Sciences and Education

DOI:

https://doi.org/10.1590/S1984-82502011000200005

Keywords:

Flavonoids^i1^santioxidant activ, 13C NMR, Kohonen self-organizing map

Abstract

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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Published

2011-06-01

Issue

Vol. 47 No. 2 (2011)

Section

Articles

License

All content of the journal, except where identified, is licensed under a Creative Commons attribution-type BY.

The on-line journal has open and free access.

How to Cite

13C NMR spectral data and molecular descriptors to predict the antioxidant activity of flavonoids . (2011). Brazilian Journal of Pharmaceutical Sciences, 47(2), 241-249. https://doi.org/10.1590/S1984-82502011000200005