Proteins Structure Function and Bioinformatics, Journal Year: 2025, Volume and Issue: unknown
Published: April 24, 2025
ABSTRACT Research on medical cannabis is progressing, with several cannabinoids emerging as promising compounds for clinical use. The available evidence suggests that may modulate the glycine receptor (GlyR) and GABA A receptor, which are part of pentameric ligand‐gated ion channels (pLGICs) superfamily facilitate chemical communication in nervous system. In a previous study, we employed molecular dynamics (MD) simulations to elucidate GlyR/Δ 9 ‐tetrahydrocannabinol (THC) complex successfully identified representative binding mode. Given structural similarity between GlyR R, similar strategy investigate R‐cannabinoid interactions. We initially assessed mode THC R‐α1β2γ2 at equivalent site GlyR—that is, its two α‐subunits—as well impact this channel's dimensions. Our results indicate, first, modes R exhibit comparable characteristics and, second, function potentiator activity due significant opening channel pore. Additionally, aimed reduce overall computational cost associated exploring modes. To end, developed validated simplified model comprising single‐monomer system cannabinoid studies. This proved be accurate cost‐effective, accelerating silico screening process allowing study through docking MD simulations. Moreover, analysis different cannabigerol (CBG) cannabichromene (CBC) could act ligands unexplored avenues research.
Language: Английский