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Structure-based drug design and molecular dynamics studies of an allosteric modulator targeting the protein–protein interaction site of PDK1
ContextProtein–protein interaction interfaces play a major role in cell signaling pathways. There is always a great interest in develo**...
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Advances of Predicting Allosteric Mechanisms Through Protein Contact in New Technologies and Their Application
Allostery is an intriguing phenomenon wherein the binding activity of a biological macromolecule is modulated via non-canonical binding site,...
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Molecular mechanism of allosteric modulation for the cannabinoid receptor CB1
Given the promising clinical value of allosteric modulators of G protein-coupled-receptors (GPCRs), mechanistic understanding of how these modulators...
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Ligand recognition and allosteric modulation of the human MRGPRX1 receptor
The human MAS-related G protein–coupled receptor X1 (MRGPRX1) is preferentially expressed in the small-diameter primary sensory neurons and involved...
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Allosteric Modulators of Adenosine Receptors
Allosterism occurs when a ligand binds to a receptor on a binding site distinct from the orthosteric one to which endogenous ligand normally binds....
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Allosteric Modulation for Widely Spread Orthologous Tyrosinase Enzyme by Short Peptidyl-Urea Analogue: Facile Syntheses of Spiro Compounds
The present work demonstrates the development of an efficient catalytic hybrid model (Tyr-SS2) to synthesize various spiro-oxindoles derivatives. We...
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Filling of a water-free void explains the allosteric regulation of the β1-adrenergic receptor by cholesterol
Recent high-pressure NMR results indicate that the preactive conformation of the β 1 -adrenergic receptor (β 1 AR) harbours completely empty cavities of...
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Targeting allosteric regulation of cancer metabolism
Metabolic reprogramming is observed across all cancer types. Indeed, the success of many classic chemotherapies stems from their targeting of cancer...
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Is there a common allosteric binding site for G-protein coupled receptors?
Targeting the allosteric sites on G-protein coupled receptors (GPCRs) for drug discovery is attracting increased interest. Given a GPCR target,...
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Allosteric Modulation of the Main Protease (MPro) of SARS-CoV-2 by Casticin—Insights from Molecular Dynamics Simulations
Inhibition of the main protease (M pro ) of SARS-CoV-2 has been suggested to be vital in shutting down viral replication in a host. Most efforts aimed...
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Mass spectrometry captures biased signalling and allosteric modulation of a G-protein-coupled receptor
G-protein-coupled receptors signal through cognate G proteins. Despite the widespread importance of these receptors, their regulatory mechanisms for...
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An allosteric modulator binds to a conformational hub in the β2 adrenergic receptor
Most drugs acting on G-protein-coupled receptors target the orthosteric binding pocket where the native hormone or neurotransmitter binds. There is...
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Structure of an allosteric modulator bound to the CB1 cannabinoid receptor
The CB1 receptor mediates the central nervous system response to cannabinoids, and is a drug target for pain, anxiety and seizures. CB1 also responds...
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Discovery of a potential positive allosteric modulator of glucagon-like peptide 1 receptor through virtual screening and experimental study
The Glucagon-like peptide 1 receptor (GLP-1R) is a well-established target for the treatment of type 2 diabetes and GLP-1R agonist-based therapies...
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Modeling Epac1 interactions with the allosteric inhibitor AM-001 by co-solvent molecular dynamics
The exchange proteins activated by cAMP (EPAC) are implicated in a large variety of physiological processes and they are considered as promising...
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Fructose: a modulator of intestinal barrier function and hepatic health?
PurposeConsumption of fructose has repeatedly been discussed to be a key factor in the development of health disturbances such as hypertension,...
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Impact of Metal Ions on Catalytic Kinetics, Stability, and Reactivation of Purified Tannase from Aspergillus niger
This study explores the purification and impact of metal ions on Aspergillus niger tannase, a metalloenzyme. Gel permeation chromatography achieved a...
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A3 Adenosine Receptor Ligands: From Discovery to Clinical Trials
Numerous classes of selective agonists, antagonists, and allosteric modulators of the A3 adenosine receptor (AR) have been reported. The...
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Computational insights into the molecular mechanisms of differentiated allosteric modulation at the mu opioid receptor by structurally similar bitopic modulators
Targeting the mu opioid receptor (MOR) by applying orthosteric ligands is the most frequently employed method to treat opioid use disorder (OUD)....
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An SPR-based method for Hill coefficient measurements: the case of insulin-degrading enzyme
Insulin-degrading enzyme (IDE) is a highly conserved zinc metallopeptidase and is capable to catalytically cleave several substrates besides insulin,...
