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Homology models of the cannabinoid CB1 and CB2 receptors. A docking analysis study.
Eur J Med Chem. 2005 Jan; 40(1):75-83.EJ

Abstract

The 3D models of both CB1 and CB2 human receptors have been established by homology modeling using as template the X-ray structure of bovine Rhodopsin (code pdb: 1F88) a G-protein-coupled receptor (GPCR). A recursive approach comprising sequence alignment and model building was used to build both models, followed by the refinement of non-conserved regions. The cannabinoid system has been studied by means of docking techniques, using the 3D models of both CB1 and CB2 and well known reference inverse agonist/antagonist compounds. An approach based on the flexibility of the structures has been used to model the receptor-ligand complexes. The structural effects of ligand binding were studied and analyzed on the basis of hydrogen bond interactions, and binding energy calculations. Potential interaction sites of the receptor were determined from analysis of the difference accessible surface area (DASA) study of the protein with and without ligand.

Authors+Show Affiliations

Instituto de Química Médica (CSIC), Juan de la Cierva 3, 28006 Madrid, Spain.No affiliation info availableNo affiliation info availableNo affiliation info available

Pub Type(s)

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

Language

eng

PubMed ID

15642412

Citation

Montero, Cristina, et al. "Homology Models of the Cannabinoid CB1 and CB2 Receptors. a Docking Analysis Study." European Journal of Medicinal Chemistry, vol. 40, no. 1, 2005, pp. 75-83.
Montero C, Campillo NE, Goya P, et al. Homology models of the cannabinoid CB1 and CB2 receptors. A docking analysis study. Eur J Med Chem. 2005;40(1):75-83.
Montero, C., Campillo, N. E., Goya, P., & Páez, J. A. (2005). Homology models of the cannabinoid CB1 and CB2 receptors. A docking analysis study. European Journal of Medicinal Chemistry, 40(1), 75-83.
Montero C, et al. Homology Models of the Cannabinoid CB1 and CB2 Receptors. a Docking Analysis Study. Eur J Med Chem. 2005;40(1):75-83. PubMed PMID: 15642412.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Homology models of the cannabinoid CB1 and CB2 receptors. A docking analysis study. AU - Montero,Cristina, AU - Campillo,Nuria Eugenia, AU - Goya,Pilar, AU - Páez,Juan Antonio, PY - 2003/12/16/received PY - 2004/07/15/revised PY - 2004/10/05/accepted PY - 2005/1/12/pubmed PY - 2005/6/3/medline PY - 2005/1/12/entrez SP - 75 EP - 83 JF - European journal of medicinal chemistry JO - Eur J Med Chem VL - 40 IS - 1 N2 - The 3D models of both CB1 and CB2 human receptors have been established by homology modeling using as template the X-ray structure of bovine Rhodopsin (code pdb: 1F88) a G-protein-coupled receptor (GPCR). A recursive approach comprising sequence alignment and model building was used to build both models, followed by the refinement of non-conserved regions. The cannabinoid system has been studied by means of docking techniques, using the 3D models of both CB1 and CB2 and well known reference inverse agonist/antagonist compounds. An approach based on the flexibility of the structures has been used to model the receptor-ligand complexes. The structural effects of ligand binding were studied and analyzed on the basis of hydrogen bond interactions, and binding energy calculations. Potential interaction sites of the receptor were determined from analysis of the difference accessible surface area (DASA) study of the protein with and without ligand. SN - 0223-5234 UR - https://www.unboundmedicine.com/medline/citation/15642412/Homology_models_of_the_cannabinoid_CB1_and_CB2_receptors__A_docking_analysis_study_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0223-5234(04)00219-3 DB - PRIME DP - Unbound Medicine ER -