ArticleFrontiers in molecular biosciences2022
Dynamic recognition of naloxone, morphine and endomorphin1 in the same pocket of µ-opioid receptors.
Article in Frontiers in molecular biosciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed, 13 citations in OpenAlex.
- Mechanistic insights into ligand selectivity inActa pharmaceutica Sinica. B · 2026Article
- Population prevalence of high-risk pharmacogenetic configurations in a healthy older Australian reference cohort.Frontiers in pharmacology · 2026Article
- Mechanism of capsaicin entry into buried vanilloid sites in TRPV1.Nature chemical biology · 2025Article
- Fentanyl-Antibody Interaction as a Novel Strategy against Opiates and Opioids Abuse.Journal of medicinal chemistry · 2025Review
- Sex and Strain Differences in Analgesic and Hyperlocomotor Effects of Morphine and μ-Opioid Receptor Expression in Mice.Journal of neuroscience research · 2025Article
- A shared mechanism for TNP-ATP recognition by members of the P2X receptor family.Computational and structural biotechnology journal · 2024Article
- Structural insights into the orthosteric inhibition of P2X receptors by non-ATP analog antagonists.eLife · 2024Article
- Chronic cough relief by allosteric modulation of P2X3 without taste disturbance.Nature communications · 2023Article
- Altered Membrane Expression and Function of CD11b Play a Role in the Immunosuppressive Effects of Morphine on Macrophages at the Nanomolar Level.Pharmaceuticals (Basel, Switzerland) · 2023Article
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Authors and funding
13 authors at 5 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Morphine, the most widely used analgesic, relieves severe pain by activating the μ-opioid receptor (MOR), whereas naloxone, with only slight structural changes compared to morphine, exhibits inhibitory effect, and is used to treat opioid abuse. The mechanism by which the MOR distinguishes between the two is unclear. Molecular dynamics (MD) simulations on a 1-μs time scale and metadynamics-enhanced conformational sampling are used here to determine the different interactions of these two ligands with MOR: morphine adjusted its pose by continuously flipping deeper into the pocket, whereas naloxone failed to penetrate deeper because its allyl group conflicts with several residues of MOR. The endogenous peptide ligand endomorphin-1 (EM-1) underwent almost no significant conformational changes during the MD simulations. To validate these processes, we employed GIRK4
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