title: QSAR modeling of the interaction of flavonoids with GABA(A) receptor.
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.
authors.affiliation: Research 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
authors.forename: Pablo R
authors.initials: PR
authors.lastname: Duchowicz
authors.forename: Martín G
authors.initials: MG
authors.lastname: Vitale
authors.forename: Eduardo A
authors.initials: EA
authors.lastname: Castro
authors.forename: Juan C
authors.initials: JC
authors.lastname: Autino
authors.forename: Gustavo P
authors.initials: GP
authors.lastname: Romanelli
authors.forename: Daniel O
authors.initials: DO
authors.lastname: Bennardi
mesh_terms: D001665:Binding Sites; D005419:Flavonoids / Q000737:chemistry* / Q000378:metabolism*; D015394:Molecular Structure; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D011963:Receptors, GABA-A / Q000378:metabolism*
chemical_list: D005419:Flavonoids; D011963:Receptors, GABA-A