QSAR prediction of inhibition of aldose reductase for flavonoids

Bioorg Med Chem. 2008 Aug 1;16(15):7470-6. doi: 10.1016/j.bmc.2008.06.004. Epub 2008 Jun 10.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Aldehyde Reductase / antagonists & inhibitors*
  • Computer Simulation
  • Flavonoids / chemistry*
  • Flavonoids / pharmacology*
  • Molecular Structure
  • Predictive Value of Tests
  • Quantitative Structure-Activity Relationship

Substances

  • Flavonoids
  • Aldehyde Reductase