Molecular Dynamics Methodologies for Probing Cannabinoid Ligand/Receptor Interaction. uri icon

Overview

abstract

  • The cannabinoid type 1 and 2 G-protein-coupled receptors are currently important pharmacological targets with significant drug discovery potential. These receptors have been shown to display functional selectivity or biased agonism, a property currently thought to have substantial therapeutic potential. Although recent advances in crystallization techniques have provided a wealth of structural information about this important class of membrane-embedded proteins, these structures lack dynamical information. In order to fully understand the interplay of structure and function for this important class of proteins, complementary techniques that address the dynamical aspects of their function are required such as NMR as well as a variety of other spectroscopies. Complimentary to these experimental approaches is molecular dynamics, which has been effectively used to help unravel, at the atomic level, the dynamics of ligand binding and activation of these membrane-bound receptors. Here, we discuss and present several representative examples of the application of molecular dynamics simulations to the understanding of the signatures of ligand-binding and -biased signaling at the cannabinoid type 1 and 2 receptors.

publication date

  • July 4, 2017

Research

keywords

  • Molecular Dynamics Simulation
  • Receptors, Cannabinoid

Identity

PubMed Central ID

  • PMC1260259

Scopus Document Identifier

  • 85021772845

Digital Object Identifier (DOI)

  • 10.1016/bs.mie.2017.05.004

PubMed ID

  • 28750815

Additional Document Info

volume

  • 593