About: The RMSD obtained from MD simulations. THC in blue, antagonist THCV in cyan, and inverse agonist Taranabant in black.against their initial structures.

5TGZ, 5XRA

Exploring the Ligand Efficacy of Cannabinoid Receptor 1 (CB1) using Molecular Dynamics Simulations 2

Download

Information

Details.

Scientist
Sang Won Jung 1, Art E Cho 2, Wookyung Yu
Protein
Cannabinoid Receptor 1
Ligand
THC, antagonist THCV, and inverse agonist Taranabant.
Simulation Duration
InChIKey
CYQFCXCEBYINGO-IAGOWNOFSA-N
SMILES
CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O
Molecular Formula
C21H30O2
Protein Details
The cannabinoid type 1 receptor (CB1) is a presynaptically localized Gi/o-coupled receptor that is among the most abundant G protein–coupled receptors in the central nervous system
Ligand Details
Tetrahydrocannabinol (THC) is the principal psychoactive constituent of cannabis. THCV is a naturally occurring analog of THC. Unlike THC, which is psychoactive and an agonist at the CB1 and CB2 receptors, THCV is a non-psychoactive, neutral CB1 antagonist / reverse agonist and may act as agonist or antagonist at the CB2 receptors depending on its dose, Taranabant (1) is a cannabinoid-1 receptor (CB1R) inverse agonist that was recently in late-stage clinical development for the treatment of obesity
Attachments