Preprint Review Version 1 This version is not peer-reviewed

Insights from Molecular Dynamics Simulations for GPCR Drug Discovery

Version 1 : Received: 26 August 2019 / Approved: 26 August 2019 / Online: 26 August 2019 (15:34:57 CEST)

A peer-reviewed article of this Preprint also exists.

Zou, Y.; Ewalt, J.; Ng, H.-L. Recent Insights from Molecular Dynamics Simulations for G Protein-Coupled Receptor Drug Discovery. Int. J. Mol. Sci. 2019, 20, 4237. Zou, Y.; Ewalt, J.; Ng, H.-L. Recent Insights from Molecular Dynamics Simulations for G Protein-Coupled Receptor Drug Discovery. Int. J. Mol. Sci. 2019, 20, 4237.

Journal reference: Int. J. Mol. Sci. 2019, 20, 4237
DOI: 10.3390/ijms20174237

Abstract

G protein-coupled receptors (GPCRs) are critical drug targets. GPCRs convey signals from the extracellular to the intracellular environment through G proteins. There is evidence that some ligands that bind to the GPCRs activate different downstream signaling pathways. G protein activation or -arrestin biased signaling involves ligands binding to receptors and stabilizing conformations that trigger a specific pathway. Molecular dynamics (MD) simulations are especially valuable for obtaining detailed mechanistic information, including identification of allosteric sites and understanding modulators' interactions between receptors and ligands. Here, we highlight recent simulation studies and methods used to study biased G protein-coupled receptor signaling and their conformational dynamics. We also highlight applications of MD simulations to drug discovery.

Subject Areas

GPCRs; membrane protein; molecular dynamics; protein structure; drug design; biased-signaling pathway; allosteric sites

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