Understanding the role of the CB1 toggle switch in interaction networks using molecular dynamics simulation.

ABSTRACT: The cannabinoid receptor 1 (CB1) is a class A G-protein coupled receptor (GPCR) that can exert various effects on the human body through the endocannabinoid system. Understanding CB1 activation has many benefits for the medical use of cannabinoids. A previous study reported that CB1 has two notable residues referred to as the toggle switch, F3.36 and W6.48, which are important for its activation mechanism. We performed a molecular dynamics simulation with a mutation in the toggle switch to examine its role in active and inactive states. We also examined structural changes, the residue-residue interaction network, and the interaction network among helices and loops of wildtype and mutant CB1 for both activation states. As a result, we found that the energetic changes in the hydrogen-bond ne

SUBMITTER: Ji S 

PROVIDER: S-EPMC8595625 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature