Morphinans and isoquinolines: Acetylcholinesterase inhibition,pharmacophore modeling,and interaction with opioid receptors |
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| Authors: | Daniela Schuster Mariana Spetea Melisa Music Silvia Rief Monika Fink Johannes Kirchmair Johannes Schütz Gerhard Wolber Thierry Langer Hermann Stuppner Helmut Schmidhammer Judith M. Rollinger |
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| Affiliation: | 1. Department of Pharmaceutical Chemistry, Institute of Pharmacy, University of Innsbruck and Center for Molecular Biosciences Innsbruck—CMBI, Innrain 52a/c, A-6020 Innsbruck, Austria;2. AlcaSynn Pharmaceuticals GmbH, Life Science Center, Mitterweg 24, A-6020 Innsbruck, Austria;3. Department of Pharmacognosy, Institute of Pharmacy, University of Innsbruck and Center for Molecular Biosciences Innsbruck—CMBI, Innrain 52c, A-6020 Innsbruck, Austria;4. Inte:Ligand Softwareentwicklungs-und Consulting GmbH, Clemens Maria Hofbauer-Gasse 6, A-2344 Maria Enzersdorf, Austria |
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| Abstract: | Following indications from pharmacophore-based virtual screening of natural product databases, morphinan and isoquinoline compounds were tested in vitro for acetylcholinesterase (AChE) inhibition. After the first screen, active and inactive compounds were used to build a ligand-based pharmacophore model in order to prioritize compounds for biological testing. Among the virtual hits tested, the enrichment of actives was significantly higher than in a random selection of test compounds. The most active compounds were biochemically tested for their activity on μ, δ, and κ opioid receptors. |
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