CINDECA   05422
CENTRO DE INVESTIGACION Y DESARROLLO EN CIENCIAS APLICADAS "DR. JORGE J. RONCO"
Unidad Ejecutora - UE
artículos
Título:
QSAR prediction of inhibition of aldose reductase for flavonoids
Autor/es:
MERCADER, A.G., DUCHOWICZ, P.R., FERNÁNDEZ, F.M., CASTRO, E.A., BENNARDI, D.O., AUTINO, J.C., ROMANELLI, G.P.
Revista:
BIOORGANIC & MEDICINAL CHEMISTRY.
Editorial:
Elsevier
Referencias:
Lugar: Amsterdam; Año: 2008 vol. 16 p. 7470 - 7470
ISSN:
0968-0896
Resumen:
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.
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