PubMed · 7393428
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B H Smith. 1980. Neuroscience update.. https://pubmed.ncbi.nlm.nih.gov/7393428/
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In the title compound, C22H19N3O2, the seven-membered ring adopts a boat conformation. The molecules are linked by a combination of two C-H...O hydrogen bonds and one C-H...pi(arene) hydrogen bond into a complex three-dimensional framework structure; each individual hydrogen bond generates a one-dimensional substructure, and pairwise combinations of two hydrogen bonds generate a further set of three one-dimensional substructures.
A model system of four benzodiazepine-like ligands for the central benzodiazepine receptors (CBRs) and peripheral benzodiazepine receptors (PBRs)is examined using a genetic algorithm procedure (GAGS) designed for evaluating molecular similarity. The method is based on the alignment of reduced representations generated from the critical points of the electron density computed at medium crystallographic resolution. The results are further characterized by a comparison with alignments produced by MIMIC, a field-based superimposition method that matches both steric and electrostatic molecular fields. The alignments produced by the two methods are generally seen to be consistent. The relationships of the compounds' binding affinities for both CBRs and PBRs to the alignments determined by GAGS yield a set of structural features required for significant binding to benzodiazepine receptors. Benefits of using reduced representations for evaluating molecular similarities and for constructing pharmacophore models are discussed.
In this work, the results of studying the possibilities of surface ionization mass spectrometry (SI/MS) and atmosphere pressure thermodesorption surface ionization (APTDSI) spectroscopy for high-sensitivity and selective detection and identification of psychotropic preparations of benzodiazepine derivatives--medazepam, diazepam and chlordiazepoxide--are presented. It has been established that the SI mass spectra of benzodiazepines have a small number of lines and are significantly different from those obtained by electron ionization (EI) and that the molecules of benzodiazepines can be ionized by surface ionization with high efficiency (> or = 100 times and more than by EI) and the current density increases from diazepam to medazepam. It has been found that the APTDSI spectra of benzodiazepine derivatives have two characteristic maxima connected with energy of sublimation and desorption. The ionization efficiency is several C/g (Coulomb per gram), the linear range of the concentration dependence is 3-4 orders of a magnitude. The results obtained by the SI/MS and APTDSI methods have been compared with those obtained by the conventional TLC and GC/MS with electron ionization.