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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.
  • Scotti, Luciana; University Federal of Paraíba. Laboratory of Pharmaceutical Technology.
  • Fernandes, Mariane Balerine; University of São Paulo. Faculty of Pharmaceutical Sciences.
  • Muramatsu, Eric; University of São Paulo. Faculty of Pharmaceutical Sciences.
  • Emereciano, Vicente de Paula; University of São Paulo. Institute of Chemistry.
  • Tavares, Josean Fechine; University Federal of Paraíba. Laboratory of Pharmaceutical Technology.
  • Silva, Marcelo Sobral da; University Federal of Paraíba. Laboratory of Pharmaceutical Technology.
  • Scotti, Marcus Tullius; Federal University of Paraiba. Center of Applied Sciences and Education.
Braz. j. pharm. sci ; 47(2): 241-249, Apr.-June 2011. ilus, tab
Article in English | LILACS | ID: lil-595812
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.
RESUMO
Danos aos tecidos devido ao estresse oxidativo estão diretamente ligados ao desenvolvimento de muitos, senão todos, os fatores de sedentarismo e de doenças crônicas. Neste contexto, a busca de moléculas naturais, que participam da nossa dieta e que possuam atividade antioxidante, flavonóides, torna-se de grande interesse. Neste estudo, nós investigamos um conjunto de 41 flavonóides (23 flavonas e 18 flavonóis), relacionando suas estruturas e atividade antioxidante. Os dados experimentais foram submetidos à análise de QSAR (relações quantitativas estrutura-atividade). Dados de RMN 13C foram utilizados para realizar um estudo do mapa auto-organizável de Kohonen, analisando o peso que cada carbono tem na atividade. Além disso, realizamos uma MLR (regressão múltipla) usando GA (algoritmos genéticos) e descritores moleculares para avaliar a influência de carbonos e substituições na atividade.
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Full text: Available Index: LILACS (Americas) Main subject: Structure-Activity Relationship / Flavonoids / Magnetic Resonance Spectroscopy / Antioxidants Type of study: Evaluation studies / Prognostic study / Risk factors Language: English Journal: Braz. j. pharm. sci Year: 2011 Type: Article Affiliation country: Brazil

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Full text: Available Index: LILACS (Americas) Main subject: Structure-Activity Relationship / Flavonoids / Magnetic Resonance Spectroscopy / Antioxidants Type of study: Evaluation studies / Prognostic study / Risk factors Language: English Journal: Braz. j. pharm. sci Year: 2011 Type: Article Affiliation country: Brazil