A partial least squares regression study with antioxidant flavonoid compounds

被引：29
作者：
Weber, Karen C.
Honorio, Kithia M.
Bruni, Aline T.
Andricopulo, Adriano D.
da Silva, Alberico B. F.
机构：
[1] Univ Sao Paulo, Inst Quim Sao Carlos, BR-13566590 Sao Carlos, SP, Brazil
[2] Univ Sao Paulo, Inst Fis Sao Carlos, BR-13566590 Sao Carlos, SP, Brazil
[3] Univ Estadual Paulista, Dept Fis, IBILCE, Inst Biociencias Letras & Ciencias Exatas, BR-15054000 Sao Jose Do Rio Preto, SP, Brazil
来源：
STRUCTURAL CHEMISTRY | 2006年 / 17卷 / 03期
基金：
巴西圣保罗研究基金会;
关键词：
flavonoid compounds; antioxidant activity; PLS regression;
D O I：
10.1007/s11224-006-9048-7
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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.
引用
收藏
页码：307 / 313
页数：7
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