Alchemical Free Energy Calculations on Membrane-Associated Proteins

M Papadourakis, H Sinenka, P Matricon… - Journal of Chemical …, 2023 - ACS Publications
Membrane proteins have diverse functions within cells and are well-established drug
targets. The advances in membrane protein structural biology have revealed drug and lipid …

Nicotinic Acetylcholine Receptors in Glial Cells as Molecular Target for Parkinson's Disease

ÉN Soares, ACS Costa, GJ Ferrolho, RP Ureshino… - Cells, 2024 - mdpi.com
Parkinson's disease (PD) is a progressive neurodegenerative disease characterized by
resting tremor, bradykinesia, rigidity, and postural instability that also includes non-motor …

[HTML][HTML] Chronic larval exposure to thiacloprid impairs honeybee antennal selectivity, learning and memory performances

L Ke, X Chen, P Dai, YJ Liu - Frontiers in Physiology, 2023 - frontiersin.org
The use of agricultural neonicotinoid insecticides has sub-lethal chronic effects on bees that
are more prevalent than acute toxicity. Among these insecticides, thiacloprid, a commonly …

Agonist efficiency links binding and gating in a nicotinic receptor

DC Indurthi, A Auerbach - Elife, 2023 - elifesciences.org
Receptors signal by switching between resting (C) and active (O) shapes ('gating') under the
influence of agonists. The receptor's maximum response depends on the difference in …

Insights into the operational model of agonism of receptor dimers

J Jakubík, A Randáková - Expert Opinion on Drug Discovery, 2022 - Taylor & Francis
Introduction Accurate ranking of efficacies and potencies of agonists is essential in the
discovery of new selective agonists. For the purpose of system-independent ranking of …

Exploring the neurotoxicity of chiral dinotefuran towards nicotinic acetylcholine receptors: Enantioselective insights into species selectivity

ZC He, T Zhang, W Peng, Q Mei, QZ Wang… - Journal of Hazardous …, 2024 - Elsevier
Dinotefuran is a chiral neonicotinoid that is widely distributed in environmental matrices, but
its health risks to different organisms are poorly understood. This study investigated the …

[HTML][HTML] Illumination of a progressive allosteric mechanism mediating the glycine receptor activation

S Shi, SN Lefebvre, L Peverini, AH Cerdan… - Nature …, 2023 - nature.com
Pentameric ligand-gated ion channel mediate signal transduction at chemical synapses by
transiting between resting and open states upon neurotransmitter binding. Here, we …

The complexities of ligand/receptor interactions: Exploring the role of molecular vibrations and quantum tunnelling

OR Pagán - BioEssays, 2024 - Wiley Online Library
Molecular vibrations and quantum tunneling may link ligand binding to the function of
pharmacological receptors. The well‐established lock‐and‐key model explains a ligand's …

SARS-CoV-2 3CLPro Dihedral Angles Reveal Allosteric Signaling

DJ Evans, S Sheraz, AY Lau - bioRxiv, 2024 - biorxiv.org
In allosteric proteins, identifying the pathways that signals take from allosteric ligand-binding
sites to enzyme active sites or binding pockets and interfaces remains challenging. This …

Basic Properties of Biological Neurons and Synapses

R Traub, A Draguhn - Brain Leitmotifs: The Structure and Activity Patterns …, 2024 - Springer
In this chapter we shall make the case that in the study of brain function–from computational
or clinical points of view–it is essential to take biological detail into consideration. In doing …