Quantitative Structure – Antioxidant Activity Relationships of Flavonoid Compounds

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