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Updated: Jul 8, 2026

Methods for the Discovery of Novel Compounds Modulating a Gamma-Aminobutyric Acid Receptor Type A Neurotransmission
Published on: August 16, 2018
QSAR modeling of the interaction of flavonoids with GABA(A) receptor
Pablo R Duchowicz1, Martín G Vitale, Eduardo A Castro
1Research Institute of Theoretical and Applied Physical Chemistry (INIFTA), Theoretical Chemistry Division, Chemistry Department, La Plata National University, Diag. 113 y 64, Suc. 4, C.C. 16, La Plata 1900, Argentina. prduchowicz@yahoo.com.ar
Abstract:
Experimentally assigned values to binding affinity constants of flavonoid ligands towards the benzodiazepine site of the GABA(A) receptor complex were compiled from several publications, and enabled to perform a predictive analysis based on Quantitative Structure-Activity Relationships (QSAR). The best linear model established on 78 molecular structures incorporated four molecular descriptors, selected from more than a thousand of geometrical, topological, quantum-mechanical and electronic types of descriptors and calculated by Dragon software. An application of this QSAR equation was performed by estimating the binding affinities for some newly synthesized flavonoids displaying 2-,7-substitutions in the benzopyrane backbone which still do not have experimentally measured potencies.
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