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.
Highlights
Flavonoids, a group of polyphenolic compounds, can widely be found in fruits and vegetables
Many structure-activity relationship (SAR) investigations have been performed on the antioxidant activity of flavonoids, only a few were, quantitative
Model building has been performed by Statistica 5.5 program package [26] using the partial least squares projection of latent structures (PLS) method
Summary
Flavonoids (see Figure 1), a group of polyphenolic compounds, can widely be found in fruits and vegetables. Quantitative structure-activity relationships (QSAR) have been often used to find correlations between biological activities and physicochemical properties of compounds Because of their great number and positive biological effects, flavonoids are popular subjects of QSAR studies. Many structure-activity relationship (SAR) investigations have been performed on the antioxidant activity of flavonoids, only a few were, quantitative According to these studies, the antioxidant activity of flavonoids depends strongly on the number and position of hydroxyl groups in the molecule. Amić et al defined indicator variables as the sum of the numbers and position of OH groups in the flavonoids [22] It is noteworthy, that these models have been developed only for description of existing data.
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