Pd-Catalyzed Direct C–H Bond Functionalization of Spirocyclic σ1 Ligands: Generation of a Pharmacophore Model and Analysis of the Reverse Binding Mode by Docking into a 3D Homology Model of the σ1 Receptor

Author:

Meyer Christina1,Schepmann Dirk1,Yanagisawa Shuichi2,Yamaguchi Junichiro2,Dal Col Valentina3,Laurini Erik3,Itami Kenichiro2,Pricl Sabrina34,Wünsch Bernhard1

Affiliation:

1. Institut für Pharmazeutische und Medizinische Chemie der Westfälischen Wilhelms-Universität Münster, Hittorfstrasse 58-62, D-48149 Münster, Germany

2. Department of Chemistry, Graduate School of Science, Nagoya University, Chikusa-ku, Nagoya 464-8602, Japan

3. Molecular Simulation Engineering (MOSE) Laboratory, Department of Industrial Engineering and Information Technology (DI3), University of Trieste, Via Valerio 10, 34127 Trieste, Italy

4. National Interuniversity Consortium for Material Science and Technology (INSTM), Research Unit MOSE-DEA, University of Trieste, 34127 Trieste, Italy

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

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