Document Report Card
Basic Information
ID: ALA1155792
Journal: Bioorg Med Chem
Title: QSAR prediction of inhibition of aldose reductase for flavonoids.
Authors: Mercader AG, Duchowicz PR, Fernández FM, Castro EA, Bennardi DO, Autino JC, Romanelli GP.
Abstract: We performed a predictive analysis based on quantitative structure-activity relationships (QSAR) of an important property of flavonoids, which is the inhibition (IC(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 than a 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 synthesized flavonoids that present 2-, 7-substitutions in the benzopyrane backbone.
CiteXplore: 18585047