Structural and Electronic Analysis of Peripheral Benzodiazepine Ligands: Description of the Pharmacophoric Elements for their Receptors

Guy Georges, Daniel Vercauteren, Didier Vanderveken, Rudi Horion, Guy Evrard, Joseph Fripiat, Jean-Marie André, François Durant

    Research output: Contribution to journalArticlepeer-review

    Abstract

    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 11195, and some analogs are characterized at the ab 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 three-dimensional (3-D) steric and electronic model is proposed.
    Original languageEnglish
    Pages (from-to)1-25
    Number of pages25
    JournalInternational Journal of Quantum Chemistry
    Volume38
    Issue numberS17
    DOIs
    Publication statusPublished - 1990

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