Markt, Patrick; Feldmann, Clemens; Rollinger, Judith Maria; Raduner, Stefan; Schuster, Daniela; Kirchmair, Johannes; Distinto, Simona; Spitzer, Gudrun Maria; Wolber, Gerhard; Laggner, Christian; Altmann, Karl-Heinz; Langer, Thierry; Gertsch, Jürg (2009). Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow. Journal of medicinal chemistry, 52(2), pp. 369-78. Easton, Pa.: American Chemical Society 10.1021/jm801044g
Full text not available from this repository.Cannabinoid receptor 2 (CB(2) receptor) ligands are potential candidates for the therapy of chronic pain, inflammatory disorders, atherosclerosis, and osteoporosis. We describe the development of pharmacophore models for CB(2) receptor ligands, as well as a pharmacophore-based virtual screening workflow, which resulted in 14 hits for experimental follow-up. Seven compounds were identified with K(i) values below 25 microM. The CB(2) receptor-selective pyridine tetrahydrocannabinol analogue 8 (K(i) = 1.78 microM) was identified as a CB(2) partial agonist. Acetamides 12 (K(i) = 1.35 microM) and 18 (K(i) = 2.1 microM) represent new scaffolds for CB(2) receptor-selective antagonists and inverse agonists, respectively. Overall, our pharmacophore-based workflow yielded three novel scaffolds for the chemical development of CB(2) receptor ligands.
Item Type: |
Journal Article (Original Article) |
|---|---|
Division/Institute: |
04 Faculty of Medicine > Pre-clinic Human Medicine > Institute of Biochemistry and Molecular Medicine |
UniBE Contributor: |
Gertsch, Jürg |
ISSN: |
0022-2623 |
Publisher: |
American Chemical Society |
Language: |
English |
Submitter: |
Factscience Import |
Date Deposited: |
04 Oct 2013 15:12 |
Last Modified: |
05 Dec 2022 14:22 |
Publisher DOI: |
10.1021/jm801044g |
PubMed ID: |
19143566 |
Web of Science ID: |
000262522100016 |
URI: |
https://boris.unibe.ch/id/eprint/31624 (FactScience: 196255) |
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