QSAR prediction of inhibition of aldose reductase for flavonoids

MERCADER, A.G., DUCHOWICZ, P.R., FERNÁNDEZ, F.M., CASTRO, E.A., BENNARDI, D.O., AUTINO, J.C., ROMANELLI, G.P.

BIOORGANIC & MEDICINAL CHEMISTRY.

Elsevier

Lugar: Amsterdam; Año: 2008 vol. 16 p. 7470 - 7476

0968-0896

We performed a predictive analysis based on quantitative structure–activity relationships (QSAR) of animportant property of flavonoids, which is the inhibition (IC50) of aldose reductase (AR). The importance of AR inhibition is that it prevents cataract formation in diabetic patients. The best linear model constructed from 55 molecular structures incorporated six molecular descriptors, selected from more thana thousand geometrical, topological, quantum-mechanical, and electronic types of descriptors. As a practical application, we used the obtained QSAR model to predict the AR inhibitory effect of newly synthesizedflavonoids that present 2-, 7-substitutions in the benzopyrane backbone.50) of aldose reductase (AR). The importance of AR inhibition is that it prevents cataract formation in diabetic patients. The best linear model constructed from 55 molecular structures incorporated six molecular descriptors, selected from more thana thousand geometrical, topological, quantum-mechanical, and electronic types of descriptors. As a practical application, we used the obtained QSAR model to predict the AR inhibitory effect of newly synthesizedflavonoids that present 2-, 7-substitutions in the benzopyrane backbone.