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 …

Mechanisms of signalling and biased agonism in G protein-coupled receptors

D Wootten, A Christopoulos, M Marti-Solano… - … reviews Molecular cell …, 2018 - nature.com
G protein-coupled receptors (GPCRs) are the largest group of cell surface receptors in
humans that signal in response to diverse inputs and regulate a plethora of cellular …

[HTML][HTML] Signaling snapshots of a serotonin receptor activated by the prototypical psychedelic LSD

C Cao, X Barros-Álvarez, S Zhang, K Kim, MA Dämgen… - Neuron, 2022 - cell.com
Summary Serotonin (5-hydroxytryptamine [5-HT]) 5-HT2-family receptors represent essential
targets for lysergic acid diethylamide (LSD) and all other psychedelic drugs. Although the …

Common activation mechanism of class A GPCRs

Q Zhou, D Yang, M Wu, Y Guo, W Guo, L Zhong, X Cai… - Elife, 2019 - elifesciences.org
Class A G-protein-coupled receptors (GPCRs) influence virtually every aspect of human
physiology. Understanding receptor activation mechanism is critical for discovering novel …

Activation pathway of a G protein-coupled receptor uncovers conformational intermediates as targets for allosteric drug design

S Lu, X He, Z Yang, Z Chai, S Zhou, J Wang… - Nature …, 2021 - nature.com
G protein-coupled receptors (GPCRs) are the most common proteins targeted by approved
drugs. A complete mechanistic elucidation of large-scale conformational transitions …

Ultrafast neuronal imaging of dopamine dynamics with designed genetically encoded sensors

T Patriarchi, JR Cho, K Merten, MW Howe, A Marley… - Science, 2018 - science.org
INTRODUCTION Neuromodulators, such as dopamine, norepinephrine, or serotonin, exert
powerful control over neural circuit dynamics that give rise to diverse neural function and …

Structure and dynamics of GPCR signaling complexes

D Hilger, M Masureel, BK Kobilka - Nature structural & molecular …, 2018 - nature.com
G-protein-coupled receptors (GPCRs) relay numerous extracellular signals by triggering
intracellular signaling through coupling with G proteins and arrestins. Recent breakthroughs …

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 …

In-cell structural biology by NMR: the benefits of the atomic scale

FX Theillet - Chemical reviews, 2022 - ACS Publications
In-cell structural biology aims at extracting structural information about proteins or nucleic
acids in their native, cellular environment. This emerging field holds great promise and is …

A genetically encoded fluorescent sensor for rapid and specific in vivo detection of norepinephrine

J Feng, C Zhang, JE Lischinsky, M Jing, J Zhou… - Neuron, 2019 - cell.com
Norepinephrine (NE) is a key biogenic monoamine neurotransmitter involved in a wide
range of physiological processes. However, its precise dynamics and regulation remain …