Journal
BIOORGANIC & MEDICINAL CHEMISTRY
Volume 16, Issue 15, Pages 7470-7476Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmc.2008.06.004
Keywords
QSAR; flavone derivative; aldose reductase inhibition; cataract prevention; replacement method; enhanced replacement method; genetic algorithm; dragon molecular descriptors
Funding
- National Council of Scientific and Technological Research (CONICET)
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We performed a predictive analysis based on quantitative structure-activity relationships (QSAR) of an important 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 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. (C) 2008 Elsevier Ltd. All rights reserved.
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