Allosteric Modulation of Adenosine A2A Receptors as a New Therapeutic Avenue
The therapeutic potential of targeting adenosine A2A receptors (A2ARs) is immense due to
their broad expression in the body and central nervous system. The role of A2ARs in …
their broad expression in the body and central nervous system. The role of A2ARs in …
Molecular simulations of proteins: From simplified physical interactions to complex biological phenomena
B Rizzuti - Biochimica et Biophysica Acta (BBA)-Proteins and …, 2022 - Elsevier
Molecular dynamics simulation is the most popular computational technique for investigating
the structural and dynamical behaviour of proteins, in search of the molecular basis of their …
the structural and dynamical behaviour of proteins, in search of the molecular basis of their …
Comprehensive virtual screening of 4.8 k flavonoids reveals novel insights into allosteric inhibition of SARS-CoV-2 MPRO
G Jiménez-Avalos, AP Vargas-Ruiz… - Scientific reports, 2021 - nature.com
SARS-CoV-2 main protease is a common target for inhibition assays due to its high
conservation among coronaviruses. Since flavonoids show antiviral activity, several in silico …
conservation among coronaviruses. Since flavonoids show antiviral activity, several in silico …
The PIWI-specific insertion module helps load longer piRNAs for translational activation essential for male fertility
X Wang, DH Lin, Y Yan, AH Wang, J Liao… - Science China Life …, 2023 - Springer
PIWI-clade proteins harness piRNAs of 24–33 nt in length. Of great puzzles are how PIWI-
clade proteins incorporate piRNAs of different sizes and whether the size matters to …
clade proteins incorporate piRNAs of different sizes and whether the size matters to …
In silico ligand docking approaches to characterise the binding of known allosteric modulators to the glucagon-like peptide 1 receptor and prediction of ADME/Tox …
CS Odoemelam, E Hunter, J Simms, Z Ahmad… - Applied …, 2022 - mdpi.com
The glucagon-like peptide 1 receptor (GLP-1R) is a member of the family (or class) B G-
protein-coupled receptor (GPCR). The receptor is a regulator of insulin and a key target in …
protein-coupled receptor (GPCR). The receptor is a regulator of insulin and a key target in …
Computational investigations on the binding mode of ligands for the cannabinoid-activated G protein-coupled receptor GPR18
A Neumann, V Engel, AB Mahardhika, CT Schoeder… - Biomolecules, 2020 - mdpi.com
GPR18 is an orphan G protein-coupled receptor (GPCR) expressed in cells of the immune
system. It is activated by the cannabinoid receptor (CB) agonist∆ 9-tetrahydrocannabinol …
system. It is activated by the cannabinoid receptor (CB) agonist∆ 9-tetrahydrocannabinol …
An in-silico layer-by-layer adsorption study of the interaction between Rebaudioside A and the T1R2 human sweet taste receptor: modelling and biosensing …
The human sweet taste receptor (T1R2) monomer—a member of the G-protein coupled
receptor family that detects a wide variety of chemically and structurally diverse sweet tasting …
receptor family that detects a wide variety of chemically and structurally diverse sweet tasting …
Molecular mechanism for attractant signaling to DHMA by E. coli Tsr
The attractant chemotaxis response of Escherichia coli to norepinephrine requires that it be
converted to 3, 4-dihydroxymandelic acid (DHMA) by the monoamine oxidase TynA and the …
converted to 3, 4-dihydroxymandelic acid (DHMA) by the monoamine oxidase TynA and the …
Atomistic insight into the luminal allosteric regulation of vesicular glutamate transporter 2 by chloride and protons: An all‐atom molecular dynamics simulation study
K Rostamipour, R Talandashti… - … Structure, Function, and …, 2022 - Wiley Online Library
Vesicular glutamate transporters (VGLUTs) are essential components of synaptic
transmission in the brain. Synaptic vesicles' luminal chloride and low pH regulate VGLUTs …
transmission in the brain. Synaptic vesicles' luminal chloride and low pH regulate VGLUTs …
Mechanical Allosteric Couplings of Redox-Induced Conformational Changes in Respiratory Complex I
P Wang, I Leontyev… - The Journal of Physical …, 2022 - ACS Publications
We apply linear response theory to calculate mechanical allosteric couplings in respiratory
complex I between the iron sulfur cluster N2, located in the catalytic cavity, and the …
complex I between the iron sulfur cluster N2, located in the catalytic cavity, and the …