AIMC Topic: Receptors, G-Protein-Coupled

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Molecular insights into the unique activation and allosteric modulation mechanisms of the human mas-related G-protein-coupled receptor X1.

International journal of biological macromolecules May 30, 2025
MRGPRX1 plays dual roles in mediating nociception and pruritus, making it a promising target for alleviating itch and inhibiting pain. However, the mechanisms underlying MRGPRX1 activation and allosteric modulation remain poorly understood, posing si...
Receptors, Neuropeptide Receptors, G-Protein-Coupled Molecular Dynamics Simulation Humans Protein Binding Allosteric Regulation Protein Conformation Binding Sites
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Modeling Active-State Conformations of G-Protein-Coupled Receptors Using AlphaFold2 via Template Bias and Explicit Protein Constrains.

Journal of chemical information and modeling May 29, 2025
AlphaFold2 and other deep learning tools represent the state of the art for protein structure prediction; however, they are still limited in their ability to model multiple protein conformations. Since the function of many proteins depends on their a...
Deep Learning Receptors, G-Protein-Coupled Ligands Protein Conformation Models, Molecular Humans
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Labels as a feature: Network homophily for systematically annotating human GPCR drug-target interactions.

Nature communications May 3, 2025
Machine learning has revolutionized drug discovery by enabling the exploration of vast, uncharted chemical spaces essential for discovering novel patentable drugs. Despite the critical role of human G protein-coupled receptors in FDA-approved drugs, ...
Receptors, G-Protein-Coupled Neural Networks, Computer Machine Learning Drug Discovery Humans
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From Nuclear Receptors to GPCRs: a Deep Transfer Learning Approach for Enhanced Environmental Estrogen Recognition.

Environmental science & technology Apr 30, 2025
Environmental estrogens (EEs), as typical endocrine-disrupting chemicals (EDCs), can bind to classic estrogen receptors (ERs) to induce genomic effects, as well as to G protein-coupled estrogen receptor (GPER) located on the membrane, thereby inducin...
Receptors, Estrogen Receptors, Cytoplasmic and Nuclear Ligands Endocrine Disruptors Humans Estrogens Receptors, G-Protein-Coupled Deep Learning
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Encoding and decoding selectivity and promiscuity in the human chemokine-GPCR interaction network.

Cell Apr 23, 2025
In humans, selective and promiscuous interactions between 46 secreted chemokine ligands and 23 cell surface chemokine receptors of the G-protein-coupled receptor (GPCR) family form a complex network to coordinate cell migration. While chemokines and ...
Humans Protein Binding Receptors, Chemokine Amino Acid Sequence Ligands Receptors, G-Protein-Coupled Chemokines Models, Molecular
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Nuciferine activates intestinal TAS2R46 to attenuate metabolic disorders and hyperlipidemia via hepatic VLDL regulation.

Phytomedicine : international journal of phytotherapy and phytopharmacology Apr 22, 2025
BACKGROUND: Dysregulated blood lipid metabolism, a primary driver of hyperlipidemia, is closely associated with excessive very low-density lipoprotein (VLDL) synthesis and secretion. Nuciferine, a bioactive compound isolated from lotus leaves, demons...
Diet, High-Fat Receptors, G-Protein-Coupled Lipid Metabolism Rats, Sprague-Dawley Animals Liver Molecular Docking Simulation Metabolic Diseases Hyperlipidemias Aporphines Rats Male Hypolipidemic Agents Lipoproteins, VLDL
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Artificial Intelligence: A New Tool for Structure-Based G Protein-Coupled Receptor Drug Discovery.

Biomolecules Mar 17, 2025
Understanding protein structures can facilitate the development of therapeutic drugs. Traditionally, protein structures have been determined through experimental approaches such as X-ray crystallography, NMR spectroscopy, and cryo-electron microscopy...
Drug Discovery Algorithms Humans Computational Biology Artificial Intelligence Ligands Receptors, G-Protein-Coupled Molecular Docking Simulation Protein Conformation
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Rapid traversal of vast chemical space using machine learning-guided docking screens.

Nature computational science Mar 13, 2025
The accelerating growth of make-on-demand chemical libraries provides unprecedented opportunities to identify starting points for drug discovery with virtual screening. However, these multi-billion-scale libraries are challenging to screen, even for ...
Algorithms Molecular Docking Simulation Drug Discovery Small Molecule Libraries Humans Receptors, G-Protein-Coupled Machine Learning Ligands
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Fine-Tuned Deep Transfer Learning Models for Large Screenings of Safer Drugs Targeting Class A GPCRs.

Biochemistry Mar 8, 2025
G protein-coupled receptors (GPCRs) remain a focal point of research due to their critical roles in cell signaling and their prominence as drug targets. However, directly linking drug efficacy to the receptor-mediated activation of specific intracell...
Humans Deep Learning Drug Evaluation, Preclinical Signal Transduction Receptors, G-Protein-Coupled Ligands
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TrGPCR: GPCR-Ligand Binding Affinity Prediction Based on Dynamic Deep Transfer Learning.

IEEE journal of biomedical and health informatics Mar 6, 2025
Predicting G protein-coupled receptor (GPCR) -ligand binding affinity plays a crucial role in drug development. However, determining GPCR-ligand binding affinities is time-consuming and resource-intensive. Although many studies used data-driven metho...
Deep Learning Protein Binding Databases, Protein Receptors, G-Protein-Coupled Computational Biology Humans Ligands
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