Molecular dynamics simulations in drug discovery and pharmaceutical development

OMH Salo-Ahen, I Alanko, R Bhadane, AMJJ Bonvin… - Processes, 2020 - mdpi.com
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

International union of basic and clinical pharmacology. CXII: adenosine receptors: a further update

AP IJzerman, KA Jacobson, CE Müller… - Pharmacological …, 2022 - ASPET
Our previous International Union of Basic and Clinical Pharmacology report on the
nomenclature and classification of adenosine receptors (2011) contained a number of …

Pharmacology of adenosine receptors: the state of the art

PA Borea, S Gessi, S Merighi… - Physiological …, 2018 - journals.physiology.org
Adenosine is a ubiquitous endogenous autacoid whose effects are triggered through the
enrollment of four G protein-coupled receptors: A1, A2A, A2B, and A3. Due to the rapid …

Biased signalling: from simple switches to allosteric microprocessors

JS Smith, RJ Lefkowitz, S Rajagopal - Nature reviews Drug discovery, 2018 - nature.com
G protein-coupled receptors (GPCRs) are the largest class of receptors in the human
genome and some of the most common drug targets. It is now well established that GPCRs …

GPCR dynamics: structures in motion

NR Latorraca, AJ Venkatakrishnan, RO Dror - Chemical reviews, 2017 - ACS Publications
The function of G protein-coupled receptors (GPCRs) which represent the largest class of
both human membrane proteins and drug targets depends critically on their ability to …

Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser

Y Kang, XE Zhou, X Gao, Y He, W Liu, A Ishchenko… - Nature, 2015 - nature.com
G-protein-coupled receptors (GPCRs) signal primarily through G proteins or arrestins.
Arrestin binding to GPCRs blocks G protein interaction and redirects signalling to numerous …

The molecular basis of G protein–coupled receptor activation

WI Weis, BK Kobilka - Annual review of biochemistry, 2018 - annualreviews.org
G protein–coupled receptors (GPCRs) mediate the majority of cellular responses to external
stimuli. Upon activation by a ligand, the receptor binds to a partner heterotrimeric G protein …

Structure of the adenosine A2A receptor bound to an engineered G protein

B Carpenter, R Nehmé, T Warne, AGW Leslie, CG Tate - Nature, 2016 - nature.com
G-protein-coupled receptors (GPCRs) are essential components of the signalling network
throughout the body. To understand the molecular mechanism of G-protein-mediated …

Molecular mechanism of biased signaling in a prototypical G-protein-coupled receptor

CM Suomivuori, NR Latorraca, LM Wingler… - Biophysical …, 2020 - cell.com
Over one-third of current drugs target G-protein-coupled receptors (GPCRs). Leveraging the
phenomenon of biased signaling, where different ligands that bind to the same GPCR …

How does adenosine control neuronal dysfunction and neurodegeneration?

RA Cunha - Journal of neurochemistry, 2016 - Wiley Online Library
The adenosine modulation system mostly operates through inhibitory A1 (A1R) and
facilitatory A2A receptors (A2AR) in the brain. The activity‐dependent release of adenosine …