A DFT Study of the Relationships between Electronic Structure and Central Benzodiazepine Receptor Affinity in a group of Imidazo[1,5-a]quinoline derivatives and a group of 3-Substituted 6-Phenyl-4H-imidazo[1,5-a]-[1,4]benzodiazepines and related compounds

Abstract We have analyzed the relationships between electronic structure and central benzodiazepine receptor affinity of the title compounds. The electronic structure was obtained at the B3LYP/6-31G(d,p) level after full geometry optimization. Statistically significant relationships were obtained for both groups of molecules. The corresponding partial 2D-pharmacophores were built. They could be used for the design of molecules with improved affinity.

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