A partial least squares regression study with antioxidant flavonoid compounds


Autoria(s): Weber, Karen C.; Honorio, Kithia M.; Bruni, Aline T.; Andricopulo, Adriano D.; da Silva, Alberico B. F.
Contribuinte(s)

Universidade Estadual Paulista (UNESP)

Data(s)

20/05/2014

20/05/2014

01/06/2006

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.

Formato

307-313

Identificador

http://dx.doi.org/10.1007/s11224-006-9048-7

Structural Chemistry. New York: Springer/plenum Publishers, v. 17, n. 3, p. 307-313, 2006.

1040-0400

http://hdl.handle.net/11449/37412

10.1007/s11224-006-9048-7

WOS:000239818800007

Idioma(s)

eng

Publicador

Springer

Relação

Structural Chemistry

Direitos

closedAccess

Palavras-Chave #flavonoid compounds #antioxidant activity #PLS regression
Tipo

info:eu-repo/semantics/article