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. © 2007 Elsevier Masson SAS. All rights reserved.
Año de publicación:
2008
Keywords:
- QSAR
- Replacement method
- Benzodiazepine receptor
- Flunitrazepam
- Dragon molecular descriptors
- GABA(A)
- Flavone derivative
Fuente:

Tipo de documento:
Article
Estado:
Acceso restringido
Áreas de conocimiento:
- Bioquímica
- Relación cuantitativa estructura-actividad
- Farmacología
Áreas temáticas de Dewey:
- Farmacología y terapéutica
- Química y ciencias afines
- Fisiología humana

Objetivos de Desarrollo Sostenible:
- ODS 3: Salud y bienestar
- ODS 12: Producción y consumo responsables
- ODS 9: Industria, innovación e infraestructura
