ArticleNeuropharmacology2025
A putative binding model of nitazene derivatives at the μ-opioid receptor.
Article in Neuropharmacology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
6 citing papers in PubMed.
- Landscaping the Nitazene Scaffold to Identify Novel Mu-Opioid Receptor Modulators: From Molecular Design and Chemical Synthesis to Pharmacological Profiling.Journal of medicinal chemistry · 2026Article
- Slow Dissociation of Nitazenes from thebioRxiv : the preprint server for biology · 2026Article
- Article
- Membrane Permeability Drives the Extreme Potency of Fentanyl but not Isotonitazene.bioRxiv : the preprint server for biology · 2025Article
- Nitazenes: The Emergence of a Potent Synthetic Opioid Threat.Molecules (Basel, Switzerland) · 2025Review
- Latest developments in small molecule analgesics: heterocyclic scaffolds I.Future medicinal chemistry · 2025Review
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Authors and funding
7 authors.
Funding
Abstract
Nitazenes are a class of novel synthetic opioids with exceptionally high potency. Currently, an experimental structure of μOR-opioid receptor (μOR) in complex with a nitazene is lacking. Here we used a suite of computational tools, including consensus docking, conventional molecular dynamics (MD) and metadynamics simulations, to investigate the μOR binding modes of nitro-containing meto-, eto-, proto-, buto-, and isotonitazenes and nitro-less analogs, metodes-, etodes-, and protodesnitazenes. Docking generated three binding modes, whereby the nitro-substituted or unsubstituted benzimidazole group extends into SP1 (subpocket 1 between transmembrane helix or TM 2 and 3), SP2 (subpocket 2 between TM1, TM2, and TM7) or SP3 (subpocket 3 between TM5 and TM6). Simulations suggest that etonitazene and likely also other nitazenes favor the SP2-binding mode. Comparison to the experimental structures of μOR in complex with BU72, fentanyl, and mitragynine pseudoindoxyl (MP) allows us to propose a putative model for μOR-ligand recognition in which ligand can access hydrophobic SP1 or hydrophilic SP2, mediated by the conformational change of Gln124
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