No abstract

No abstract

A, p = 111.58(2)", U = 760 A3, Z = 4, D, = 1.77 g cm-3, X-ray data were collected using an Enraf-Nonius CAD-4 diffractometer, and Mo-K, radiation (I. = 0.71069 A), with 1067 unique observed reflections [with Z > 2.50 (Z)] having 28 < 52". The structure was solved by Patterson-Fourier and refined by full-matrix least squares to a current residual R of 0.05 (SHELX 76, Sheldrick, 1976, ref. 23).

In order to understand the interaction mode of benzodiazepine ligands with their peripheral binding sites, the structural and electronic properties of a benzodiazepine Ro 5-4864, Alpidem, PK 11 195, and some analogs are characterized at the nb initio molecular orbital level. Conformational and electronic data, with a particular emphasis on electrostatic aspects, i.e., molecular electrostatic potentials, Mulliken atomic charges, and potential-derived charges, are used as input within molecular superimpositions to elaborate the pharmacophoric elements for the peripheral benzodiazepine ligands. A putative threedimensional (3-D) steric and electronic model is proposed.

No abstract