ArticleJournal of molecular modeling2011
Modeling of ligand binding to G protein coupled receptors: cannabinoid CB1, CB2 and adrenergic β 2 AR.
Article in Journal of molecular modeling, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
17 citing papers in PubMed, 36 citations in OpenAlex.
- Conformational Restriction of Designer Drugs Reveals Subtype-Selective and Biased CBJournal of medicinal chemistry · 2025Article
- How THC works: Explaining ligand affinity for, and partial agonism of, cannabinoid receptor 1.iScience · 2025Article
- Development and evaluation of deuterated [EJNMMI radiopharmacy and chemistry · 2024Article
- Structural and functional insights into the G protein-coupled receptors: CB1 and CB2.Biochemical Society transactions · 2023Review
- Druggable Targets and Compounds with Both Antinociceptive and Antipruritic Effects.Pharmaceuticals (Basel, Switzerland) · 2022Review
- Class A and C GPCR Dimers in Neurodegenerative Diseases.Current neuropharmacology · 2022Review
- Virtual Screening ofInternational journal of molecular sciences · 2020Article
- Cannabinoids and Cannabinoid Receptors: The Story so Far.iScience · 2020Review
- The Hydrophobic Ligands Entry and Exit from the GPCR Binding Site-SMD and SuMD Simulations.Molecules (Basel, Switzerland) · 2020Article
- Negative allosteric modulators of cannabinoid receptor 2: protein modeling, binding site identification and molecular dynamics simulations in the presence of an orthosteric agonist.Journal of biomolecular structure & dynamics · 2020Article
- Ligand discrimination during virtual screening of the CB1 cannabinoid receptor crystal structures following cross-docking and microsecond molecular dynamics simulations.RSC advances · 2019Article
- New Insights in Cannabinoid Receptor Structure and Signaling.Current molecular pharmacology · 2019Review
- Article
- Deletion of Type-2 Cannabinoid Receptor Induces Alzheimer's Disease-Like Tau Pathology and Memory Impairment Through AMPK/GSK3β Pathway.Molecular neurobiology · 2018Article
- Discovery of Selective Cannabinoid CBSLAS discovery : advancing life sciences R & D · 2018Article
- Modeling, molecular dynamics simulation, and mutation validation for structure of cannabinoid receptor 2 based on known crystal structures of GPCRs.Journal of chemical information and modeling · 2014Article
- Action of molecular switches in GPCRs--theoretical and experimental studies.Current medicinal chemistry · 2012Review
Corrections and comments
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Authors and funding
8 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Cannabinoid and adrenergic receptors belong to the class A (similar to rhodopsin) G protein coupled receptors. Docking of agonists and antagonists to CB(1) and CB(2) cannabinoid receptors revealed the importance of a centrally located rotamer toggle switch and its possible participation in the mechanism of agonist/antagonist recognition. The switch is composed of two residues, F3.36 and W6.48, located on opposite transmembrane helices TM3 and TM6 in the central part of the membranous domain of cannabinoid receptors. The CB(1) and CB(2) receptor models were constructed based on the adenosine A(2A) receptor template. The two best scored conformations of each receptor were used for the docking procedure. In all poses (ligand-receptor conformations) characterized by the lowest ligand-receptor intermolecular energy and free energy of binding the ligand type matched the state of the rotamer toggle switch: antagonists maintained an inactive state of the switch, whereas agonists changed it. In case of agonists of β(2)AR, the (R,R) and (S,S) stereoisomers of fenoterol, the molecular dynamics simulations provided evidence of different binding modes while preserving the same average position of ligands in the binding site. The (S,S) isomer was much more labile in the binding site and only one stable hydrogen bond was created. Such dynamical binding modes may also be valid for ligands of cannabinoid receptors because of the hydrophobic nature of their ligand-receptor interactions. However, only very long molecular dynamics simulations could verify the validity of such binding modes and how they affect the process of activation.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.