Mapping and Fitting the Peripheral Benzodiazepine Receptor Binding Site by Carboxamide Derivatives. Comparison of Different Approaches to Quantitative Ligand−Receptor Interaction Modeling

The synthetic-computational approach to the study of the binding site of peripheral benzodiazepine receptor (PBR) ligands related to 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide (PK11195, 1) within their receptor (Cappelli et al. J. Med. Chem. 1997, 40, 2910−2921) has bee...

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Bibliographic Details
Published in:	Journal of medicinal chemistry Vol. 44; no. 8; pp. 1134 - 1150
Main Authors:	Anzini, Maurizio, Cappelli, Andrea, Vomero, Salvatore, Seeber, Michele, Menziani, Maria Cristina, Langer, Thierry, Hagen, Bertram, Manzoni, Cristina, Bourguignon, Jean-Jacques
Format:	Journal Article
Language:	English
Published:	Washington, DC American Chemical Society 12-04-2001
Subjects:	Amino Acid Sequence Animals Binding, Competitive Biological and medical sciences Cerebral Cortex - metabolism Gabaergic and benzodiazepinic system In Vitro Techniques Isoquinolines - chemistry Isoquinolines - metabolism Ligands Male Medical sciences Models, Molecular Molecular Conformation Molecular Sequence Data Neuropharmacology Neurotransmitters. Neurotransmission. Receptors Pharmacology. Drug treatments Quantitative Structure-Activity Relationship Quinolines - chemical synthesis Quinolines - chemistry Quinolines - metabolism Radioligand Assay Rats Receptors, GABA-A - chemistry Receptors, GABA-A - metabolism Sequence Alignment Peripheral benzodiazepine receptor Nitrogen heterocycle Comparative molecular similarity Indices method Quinoline derivatives Binding site In vitro Modeling Three dimensional model Structure activity relation Correlation analysis Molecular model Tertiary amine Bicyclic compound Comparative molecular field analysis method Carboxamide Aromatic compound Chemical synthesis
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