Accurate prediction of xanthine oxidase inhibition based on the structure of flavonoids

The flavonoid family shows a high potential for inhibition of xanthine oxidase. Currently, more than 4000 flavonoids are known. The data of this study indicate that a planar structure is necessary for high inhibitory activity towards xanthine oxidase. Moreover, the contribution of a hydroxyl conjugate turns out to be a constant factor when the natural logarithm of IC50 values is taken. This finding allows us to accurately predict the IC50 value of any given hydroxyl group added to the basic flavone structure towards xanthine oxidase. This new method may provide an important research tool for elucidating the role that flavonoids may have in radical related diseases. (C) 2002 Elsevier Science B.V. All rights reserved.