Allosteric interactions at adenosine A1 and A3 receptors: new insights into the role of small molecules and receptor dimerization
The purine nucleoside adenosine is present in all cells in tightly regulated concentrations. It
is released under a variety of physiological and pathophysiological conditions to facilitate …
is released under a variety of physiological and pathophysiological conditions to facilitate …
Understanding G protein-coupled receptor allostery via molecular dynamics simulations: Implications for drug discovery
Unraveling the mystery of protein allostery has been one of the greatest challenges in both
structural and computational biology. However, recent advances in computational methods …
structural and computational biology. However, recent advances in computational methods …
Separation of on-target efficacy from adverse effects through rational design of a bitopic adenosine receptor agonist
The concepts of allosteric modulation and biased agonism are revolutionizing modern
approaches to drug discovery, particularly in the field of G protein-coupled receptors …
approaches to drug discovery, particularly in the field of G protein-coupled receptors …
[HTML][HTML] Essential Dynamics Ensemble Docking for Structure-Based GPCR Drug Discovery
K McKay, NB Hamilton, JM Remington… - Frontiers in Molecular …, 2022 - frontiersin.org
The lack of biologically relevant protein structures can hinder rational design of small
molecules to target G protein-coupled receptors (GPCRs). While ensemble docking using …
molecules to target G protein-coupled receptors (GPCRs). While ensemble docking using …
[HTML][HTML] Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists
Abstract Development of subtype-selective leads is essential in drug discovery campaigns
targeting G protein-coupled receptors (GPCRs). Herein, a structure-based virtual screening …
targeting G protein-coupled receptors (GPCRs). Herein, a structure-based virtual screening …
Stabilised G protein-coupled receptors in structure-based drug design: a case study with adenosine A 2A receptor
SP Andrews, B Tehan - MedChemComm, 2013 - pubs.rsc.org
Significant progress has been made with stabilising G protein-coupled receptors (GPCRs) in
recent years, and this has enabled the structures of several members of this important target …
recent years, and this has enabled the structures of several members of this important target …
Structurally Enabled Discovery of Adenosine A2A Receptor Antagonists
A Jazayeri, SP Andrews, FH Marshall - Chemical reviews, 2017 - ACS Publications
Over the past decade there has been a revolution in the field of G protein-coupled receptor
(GPCR) structural biology. Many years of innovative research from different areas have …
(GPCR) structural biology. Many years of innovative research from different areas have …
Molecular simulations and drug discovery of adenosine receptors
G protein-coupled receptors (GPCRs) represent the largest family of human membrane
proteins. Four subtypes of adenosine receptors (ARs), the A1AR, A2AAR, A2BAR and …
proteins. Four subtypes of adenosine receptors (ARs), the A1AR, A2AAR, A2BAR and …
Biophysical Mapping of the Adenosine A2A Receptor
A Zhukov, SP Andrews, JC Errey… - Journal of medicinal …, 2011 - ACS Publications
A new approach to generating information on ligand receptor interactions within the binding
pocket of G protein-coupled receptors has been developed, called Biophysical Mapping …
pocket of G protein-coupled receptors has been developed, called Biophysical Mapping …
Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength
E Segala, D Guo, RKY Cheng, A Bortolato… - Journal of medicinal …, 2016 - ACS Publications
The association and dissociation kinetics of ligands binding to proteins vary considerably,
but the mechanisms behind this variability are poorly understood, limiting their utilization for …
but the mechanisms behind this variability are poorly understood, limiting their utilization for …