AIMC Topic: Receptors, sigma

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Asymmetric Dynamics Between the Protomers of the σ2 Receptor Homodimer.

Journal of chemical information and modeling Nov 6, 2025
The sigma-2 receptor (σR/TMEM97) is a clinically relevant membrane protein involved in cholesterol regulation and overexpressed in cancer and neurodegenerative diseases. Despite its therapeutic potential, the dynamic mechanisms underlying σR function...
Humans Protein Binding Cholesterol Molecular Dynamics Simulation Protein Multimerization Receptors, sigma
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Prediction of Activity and Selectivity Profiles of Sigma Receptor Ligands Using Machine Learning Approaches.

Journal of chemical information and modeling Sep 1, 2025
Sigma (σ) receptors (SRs) have emerged as important therapeutic targets due to their roles in various biological pathways. They are classified into two subtypes: S1R, primarily distributed in the central nervous system and related to neuroprotection ...
Humans Machine Learning Ligands Receptors, sigma
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AlphaFold2 structures guide prospective ligand discovery.

Science (New York, N.Y.) Jun 21, 2024
AlphaFold2 (AF2) models have had wide impact but mixed success in retrospective ligand recognition. We prospectively docked large libraries against unrefined AF2 models of the σ and serotonin 2A (5-HT2A) receptors, testing hundreds of new molecules a...
Humans Molecular Docking Simulation Drug Design Drug Discovery Deep Learning Ligands Receptor, Serotonin, 5-HT2A Protein Conformation Cryoelectron Microscopy Small Molecule Libraries Protein Folding Serotonin 5-HT2 Receptor Agonists Serotonin 5-HT2 Receptor Antagonists Receptors, sigma
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