Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds

Molecules

Orsolya Farkas¹  Judit Jakus¹ 

[1] id="af1-molecules-09-01079">Bio-oxidation Group, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary. Tel: [phone]; Fax: [phone]

关键词: Antioxidants;    free radicals;    flavonoids;    QSAR;    chemometrics;    partial least squares;    PLS;   

DOI  :  10.3390/91201079

来源: mdpi

【 摘 要 】

A quantitative structure – antioxidant activity relationship (QSAR) study of 36 flavonoids was performed using the partial least squares projection of latent structures (PLS) method. The chemical structures of the flavonoids have been characterized by constitutional descriptors, two-dimensional topological and connectivity indices. Our PLS model gave a proper description and a suitable prediction of the antioxidant activities of a diverse set of flavonoids having clustering tendency.

【 授权许可】

Unknown   
© 2004 by MDPI (http://www.mdpi.org).