quantitative structure – antioxidant activity relationships of flavonoid compounds定量结构-黄酮类化合物的抗氧化活性的关系.pdfVIP

Molecules 2004, 9, 1079-1088 molecules ISSN 1420-3049 Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds Orsolya Farkas, Judit Jakus and Károly Héberger * Bio-oxidation Group, Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary. Tel: (+36) 1 438 4141; Fax: (+36) 1 325 7554 * Author to whom correspondence should be addressed: e-mail: heberger@chemres.hu Received: 28 May 2004; in revised form 18 June 2004 / Accepted 21 June 2004 / Published: 31 December 2004 Abstract: 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. Keywords: Antioxidants, free radicals, flavonoids, QSAR, chemometrics, partial least squares, PLS Introduction Flavonoids (see Figure 1), a group of polyphenolic compounds, can widely be found in fruits and vegetables. Numerous positive health effects of flavonoids have been described. They have been reported to exhibit anti-cancer [1-3], anti-viral [4] and anti-inflammatory [3,5-6] effects, and to reduce the risk of cardiovascular diseases [3,7-9]. These activities are generally associated wit