Interaction of Synthetic Cannabinoid Receptor Agonists with Cannabinoid Receptor I: Insights into Activation Molecular Mechanism

22 October 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The manuscript of a paper entitled "Interaction of Synthetic Cannabinoid Receptor Agonists with Cannabinoid Receptor I: Insights into Activation Molecular Mechanism". The work describes computer simulations of activation of the Cannabinoid Receptor I at binding of its agonist ligands. The molecular mechanism of the receptor-ligand interactions and receptor's activation is explored. The study includes theoretical models construction, intense molecular dynamics simulations, comparison with experimentally-known data. Some conclusions allow for better understanding of G-protein-copupled receptor mechanism of transmembrane allosteric modulation.

Keywords

cannabinoid receptor I
GPCR activation mechanism
apo receptor model
agonist ligand binding
MD simulations of CB1 receptor activation

Supplementary materials

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Model with docked ligand
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Cannabinoid receptor activation SI
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