A partial least squares regression study with antioxidant flavonoid compounds
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Data
2006-06-01
Autores
Weber, Karen C.
Honorio, Kithia M.
Bruni, Aline T.
Andricopulo, Adriano D.
da Silva, Alberico B. F.
Título da Revista
ISSN da Revista
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Editor
Springer
Resumo
The quantitative structure-activity relationship of a set of 19 flavonoid compounds presenting antioxidant activity was studied by means of PLS (Partial Least Squares) regression. The optimization of the structures and calculation of electronic properties were done by using the semiempirical method AMI. A reliable model (r(2) = 0.806 and q(2) = 0.730) was obtained and from this model it was possible to consider some aspects of the structure of the flavonoid compounds studied that are related with their free radical scavenging ability. The quality of the PLS model obtained in this work indicates that it can be used in order to design new flavonoid compounds that present ability to scavenge free radicals.
Descrição
Palavras-chave
flavonoid compounds, antioxidant activity, PLS regression
Como citar
Structural Chemistry. New York: Springer/plenum Publishers, v. 17, n. 3, p. 307-313, 2006.