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

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 b...

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Published inEuropean journal of medicinal chemistry Vol. 43; no. 8; pp. 1593 - 1602
Main Authors Duchowicz, Pablo R., Vitale, Martín G., Castro, Eduardo A., Autino, Juan C., Romanelli, Gustavo P., Bennardi, Daniel O.
Format Journal Article
LanguageEnglish
Published Oxford Elsevier Masson SAS 01.08.2008
Elsevier
Subjects
Benzodiazepine receptor
Binding Sites
Biological and medical sciences
Dragon molecular descriptors
Flavone derivative
Flavonoids - chemistry
Flavonoids - metabolism
Flunitrazepam
GABA(A)
Gabaergic and benzodiazepinic system
Medical sciences
Molecular Structure
Neuropharmacology
Neurotransmitters. Neurotransmission. Receptors
Pharmacology. Drug treatments
Protein Binding
QSAR
Quantitative Structure-Activity Relationship
Receptors, GABA-A - metabolism
Replacement method
GABA(A)
QSAR
Dragon molecular descriptors
Flavone derivative
Benzodiazepine receptor
Replacement method
Flunitrazepam
Ligand
Prediction
Flavonoid
Modeling
Biological fixation
Structure activity relation
Molecular model
Flavone derivatives
Affinity
Gabaergic receptor A
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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. QSAR analysis for the interaction of 78 flavone derivatives based on linear combinations of Dragon molecular descriptors. Results are compared with previously reported ones. [Display omitted]
AbstractList 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.
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. QSAR analysis for the interaction of 78 flavone derivatives based on linear combinations of Dragon molecular descriptors. Results are compared with previously reported ones. [Display omitted]
Author Vitale, Martín G.
Castro, Eduardo A.
Bennardi, Daniel O.
Autino, Juan C.
Romanelli, Gustavo P.
Duchowicz, Pablo R.
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Issue 8
Keywords GABA(A)
QSAR
Dragon molecular descriptors
Flavone derivative
Benzodiazepine receptor
Replacement method
Flunitrazepam
Ligand
Prediction
Flavonoid
Modeling
Biological fixation
Structure activity relation
Molecular model
Flavone derivatives
Affinity
Gabaergic receptor A
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Snippet Experimentally assigned values to binding affinity constants of flavonoid ligands towards the benzodiazepine site of the GABA(A) receptor complex were compiled...
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crossref
pubmed
pascalfrancis
elsevier
SourceType Aggregation Database
Index Database
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StartPage 1593
SubjectTerms Benzodiazepine receptor
Binding Sites
Biological and medical sciences
Dragon molecular descriptors
Flavone derivative
Flavonoids - chemistry
Flavonoids - metabolism
Flunitrazepam
GABA(A)
Gabaergic and benzodiazepinic system
Medical sciences
Molecular Structure
Neuropharmacology
Neurotransmitters. Neurotransmission. Receptors
Pharmacology. Drug treatments
Protein Binding
QSAR
Quantitative Structure-Activity Relationship
Receptors, GABA-A - metabolism
Replacement method
Title QSAR modeling of the interaction of flavonoids with GABA(A) receptor
URI https://dx.doi.org/10.1016/j.ejmech.2007.11.009
https://www.ncbi.nlm.nih.gov/pubmed/18158201
https://search.proquest.com/docview/69381856
Volume 43
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