QSAR modeling of the interaction of flavonoids with GABA(A) receptor

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

EUROPEAN JOURNAL OF MEDICAL CHEMISTRY

Elsevier

Lugar: Amsterdam; Año: 2008 vol. 43 p. 1593 - 1602

0223-5234

Experimentally assigned values to binding affinity constants of flavonoid ligands towards the benzodiazepine site of the GABA(A) receptorcomplex were compiled from several publications, and enabled to perform a predictive analysis based on Quantitative StructureeActivity Relationships (QSAR). The best linear model established on 78 molecular structures incorporated four molecular descriptors, selected from morethan a thousand of geometrical, topological, quantum-mechanical and electronic types of descriptors and calculated by Dragon software. Anapplication of this QSAR equation was performed by estimating the binding affinities for some newly synthesized flavonoids displaying2-,7-substitutions in the benzopyrane backbone which still do not have experimentally measured potencies.eActivity Relationships (QSAR). The best linear model established on 78 molecular structures incorporated four molecular descriptors, selected from morethan a thousand of geometrical, topological, quantum-mechanical and electronic types of descriptors and calculated by Dragon software. Anapplication of this QSAR equation was performed by estimating the binding affinities for some newly synthesized flavonoids displaying2-,7-substitutions in the benzopyrane backbone which still do not have experimentally measured potencies.