ArticleComputational and structural biotechnology journal2022
A comprehensive evaluation of the potential binding poses of fentanyl and its analogs at the µ-opioid receptor.
Article in Computational and structural biotechnology journal, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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The trial behind it
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
20 citing papers in PubMed, 22 citations in OpenAlex.
- Reversal of Fentanyl-Induced Respiratory Depression in Healthy Subjects by Intramuscular Nalmefene Administered by Auto-Injector Versus Intranasal Naloxone.Journal of clinical pharmacology · 2025Trial
- Absolute Binding Free Energy Calculations between the SARS-CoV-2 Main Protease and 130 Drug Leads Using Implicit Ligand Theory.Journal of chemical information and modeling · 2026Article
- Human metabolism and pharmacological profiling of protonitazepyne and metonitazepyne, two highly potent nitazenes: prediction of main metabolite activity based on µ-opioid receptor docking simulations.Archives of toxicology · 2026Article
- Population prevalence of high-risk pharmacogenetic configurations in a healthy older Australian reference cohort.Frontiers in pharmacology · 2026Article
- Quantum Chemical Exploration of Fentanyl and Its Analogs: Conformational Landscapes and Energetics in Solution.ACS omega · 2025Article
- Quantum-topological simulation of Berry phase-induced fentanyl-μ-opioid receptor dissociation via terahertz vortex fields.Journal of molecular modeling · 2025Article
- Ultrafast terahertz-induced torque disruption of fentanyl's μ-opioid receptor binding for precision overdose reversal.Journal of molecular modeling · 2025Article
- Structural Determinants of Buprenorphine Partial Agonism at the μ-Opioid Receptor.Journal of chemical information and modeling · 2025Article
- Fentanyl-Antibody Interaction as a Novel Strategy against Opiates and Opioids Abuse.Journal of medicinal chemistry · 2025Review
- Expecting medication misuse: a proactive approach to drug discovery to prevent fatal overdose.Future medicinal chemistry · 2025Review
- Ligand Reorganization for End-Point Binding Free Energy Calculations: Identifying Preferred Poses of Fentanyls in the μ Opioid Receptor.Journal of chemical theory and computation · 2025Article
- Impact of Intracellular Proteins on μ-Opioid Receptor Structure and Ligand Binding.The journal of physical chemistry. B · 2025Article
- Anesthesia Medication's Impacts on Inflammatory and Neuroendocrine Immune Response in Patients Undergoing Digestive Endoscopy.Clinics and practice · 2024Article
- Carfentanil is a β-arrestin-biased agonist at the μ opioid receptor.British journal of pharmacology · 2023Article
- The Molecular Mechanism of Positive Allosteric Modulation at the Dopamine D1 Receptor.International journal of molecular sciences · 2023Article
- The molecular mechanism of positive allosteric modulation at the dopamine D1 receptor.bioRxiv : the preprint server for biology · 2023Article
- Off-target activity of NBOMes and NBOMe analogs at the µ opioid receptor.Archives of toxicology · 2023Article
- Structure-Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis.Journal of chemical information and modeling · 2023Article
- Binding preference at the μ-opioid receptor underlies distinct pharmacology of cyclopropyl versus valeryl analogs of fentanyl.Neuropharmacology · 2023Article
- The Role of Analgesia in the Identification and Treatment of Digestive Tract Lesions: A Randomized, Prospective, Double-Blind Study.Current health sciences journalArticle
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Fentanyl and its analogs are selective agonists of the µ-opioid receptor (MOR). Among novel synthetic opioids (NSOs), they dominate the recreational drug market and are the main culprits for the opioid crisis, which has been exacerbated by the COVID-19 pandemic. By taking advantage of the crystal structures of the MOR, several groups have investigated the binding mechanism of fentanyl, but have not reached a consensus, in terms of both the binding orientation and the fentanyl conformation. Thus, the binding mechanism of fentanyl at the MOR remains an unsolved and challenging question. Here, we carried out a systematic computational study to investigate the preferred fentanyl conformations, and how these conformations are being accommodated in the MOR binding pocket. We characterized the free energy landscape of fentanyl conformations with metadynamics simulations, and compared and evaluated several possible fentanyl binding conditions in the MOR with long-timescale molecular dynamics simulations. Our results indicate that the most preferred binding pose in the MOR binding pocket corresponds well with the global minimum on the energy landscape of fentanyl in the absence of the receptor, while the energy landscape can be reconfigured by modifying the fentanyl scaffold. The interactions with the receptor may stabilize a slightly unfavored fentanyl conformation in an alternative binding pose. By extending similar investigations to fentanyl analogs, our findings establish a structure-activity relationship of fentanyl binding at the MOR. In addition to providing a structural basis to understand the potential toxicity of the emerging NSOs, such insights will contribute to developing new, safer analgesics.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.