DISTANCE GEOMETRY ANALYSIS OF THE BENZODIAZEPINE BINDING-SITE
- 1 January 1982
- journal article
- research article
- Vol. 22 (1) , 11-19
Abstract
The in vitro binding constants to brain benzodiazepine receptor are known for a variety of benzodiazepines and for 4 other different classes of strongly binding compounds. The binding data for a total of 29 drugs selected from these 5 classes was used to deduce a possible binding site model consisting of 15 site points and only 5 adjustable energy parameters. Even though some of the chemical structures differed radically, it was possible to fit the experimental data with a root mean square deviation of 1.1 kcal/mol. Apparently 5 non-H atoms in each ligand can occupy corresponding points in the site and thus constitute a possible benzodiazepine pharmacophore.This publication has 7 references indexed in Scilit:
- Quantitative structure-activity relationships by distance geometry: thyroxine binding siteJournal of Medicinal Chemistry, 1981
- Quantitative structure-activity relationships by distance geometry: systematic analysis of dihydrofolate reductase inhibitorsJournal of Medicinal Chemistry, 1980
- Structure of 7-chloro-2,3-dihydro-1-methyl-5-phenyl-1H-1,4-benzodiazepine hydrochloride (medazepam hydrochloride)Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1980
- Urinary and brain beta-carboline-3-carboxylates as potent inhibitors of brain benzodiazepine receptors.Proceedings of the National Academy of Sciences, 1980
- Distance geometry approach to rationalizing binding dataJournal of Medicinal Chemistry, 1979
- The benzodiazepine storyJournal of Medicinal Chemistry, 1979
- The crystal and molecular structure of 7-chloro-1,3-dihydro-3-hydroxy-5-phenyl-2H-1,4-benzodiazepin-2-one (oxazepam)Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1978