Cited 13 time in webofscience Cited 14 time in scopus

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

Title
Exploring the Ligand Efficacy of Cannabinoid Receptor 1 (CB1) using Molecular Dynamics Simulations
Authors
Jung, Sang WonCho, Art E.Yu, Wookyung
DGIST Authors
Yu, Wookyung
Issue Date
2018-09
Citation
Scientific Reports, 8, 171-172
Type
Article
Article Type
Article
ISSN
2045-2322
Abstract
Cannabinoid receptor 1 (CB1) is a promising therapeutic target for a variety of disorders. Distinct efficacy profiles showed different therapeutic effects on CB1 dependent on three classes of ligands: agonists, antagonists, and inverse agonists. To discriminate the distinct efficacy profiles of the ligands, we carried out molecular dynamics (MD) simulations to identify the dynamic behaviors of inactive and active conformations of CB1 structures with the ligands. In addition, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method was applied to analyze the binding free energy decompositions of the CB1-ligand complexes. With these two methods, we found the possibility that the three classes of ligands can be discriminated. Our findings shed light on the understanding of different efficacy profiles of ligands by analyzing the structural behaviors of intact CB1 structures and the binding energies of ligands, thereby yielding insights that are useful for the design of new potent CB1 drugs. © 2018, The Author(s).
URI
http://hdl.handle.net/20.500.11750/9343
DOI
10.1038/s41598-018-31749-z
Publisher
Nature Publishing Group
Related Researcher
  • Author Yu, Wookyung Laboratory of Protein Biophysics
  • Research Interests protein biophysics; protein folding; protein dynamics and conformational change
Files:
Collection:
Department of Brain and Cognitive SciencesLaboratory of Protein Biophysics1. Journal Articles


qrcode mendeley

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE