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Development of a 3D model for the human cannabinoid CB1 receptor.
J Med Chem. 2004 Jun 03; 47(12):3048-57.JM

Abstract

A novel comparison model of the human cannabinoid CB1 receptor has been constructed using the bovine rhodopsin X-ray structure as a template. The model was subjected to a 500-ps molecular dynamics simulation, and thereafter new conformers of the receptor model were produced in a simulated annealing procedure. Using an automated docking procedure, well-known cannabimimetic ligands were docked into six different model conformers, of which one was chosen for a detailed study of receptor-ligand interactions. The docking results confirm, for example, the importance of lysine K3.28(192) in the binding of these ligands. Also, other experimental data are fairly consistent with the present model, though there are some differences when compared to other recent CB1 comparison models. The present model will serve as a tool to investigate the receptor-ligand interactions and facilitate the design of novel cannabimimetic drugs.

Authors+Show Affiliations

Department of Pharmaceutical Chemistry, University of Kuopio, P.O. Box 1627, FIN-70211 Kuopio, Finland. outi.salo@uku.fiNo affiliation info availableNo affiliation info availableNo affiliation info availableNo affiliation info available

Pub Type(s)

Comparative Study
Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

15163186

Citation

Salo, Outi M H., et al. "Development of a 3D Model for the Human Cannabinoid CB1 Receptor." Journal of Medicinal Chemistry, vol. 47, no. 12, 2004, pp. 3048-57.
Salo OM, Lahtela-Kakkonen M, Gynther J, et al. Development of a 3D model for the human cannabinoid CB1 receptor. J Med Chem. 2004;47(12):3048-57.
Salo, O. M., Lahtela-Kakkonen, M., Gynther, J., Järvinen, T., & Poso, A. (2004). Development of a 3D model for the human cannabinoid CB1 receptor. Journal of Medicinal Chemistry, 47(12), 3048-57.
Salo OM, et al. Development of a 3D Model for the Human Cannabinoid CB1 Receptor. J Med Chem. 2004 Jun 3;47(12):3048-57. PubMed PMID: 15163186.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Development of a 3D model for the human cannabinoid CB1 receptor. AU - Salo,Outi M H, AU - Lahtela-Kakkonen,Maija, AU - Gynther,Jukka, AU - Järvinen,Tomi, AU - Poso,Antti, PY - 2004/5/28/pubmed PY - 2004/7/3/medline PY - 2004/5/28/entrez SP - 3048 EP - 57 JF - Journal of medicinal chemistry JO - J Med Chem VL - 47 IS - 12 N2 - A novel comparison model of the human cannabinoid CB1 receptor has been constructed using the bovine rhodopsin X-ray structure as a template. The model was subjected to a 500-ps molecular dynamics simulation, and thereafter new conformers of the receptor model were produced in a simulated annealing procedure. Using an automated docking procedure, well-known cannabimimetic ligands were docked into six different model conformers, of which one was chosen for a detailed study of receptor-ligand interactions. The docking results confirm, for example, the importance of lysine K3.28(192) in the binding of these ligands. Also, other experimental data are fairly consistent with the present model, though there are some differences when compared to other recent CB1 comparison models. The present model will serve as a tool to investigate the receptor-ligand interactions and facilitate the design of novel cannabimimetic drugs. SN - 0022-2623 UR - https://www.unboundmedicine.com/medline/citation/15163186/Development_of_a_3D_model_for_the_human_cannabinoid_CB1_receptor_ L2 - https://doi.org/10.1021/jm031052c DB - PRIME DP - Unbound Medicine ER -