ArticlePloS one2018
Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking.
Article in PloS one, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 44 papers.
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Who cites it
44 citing papers in PubMed, 83 citations in OpenAlex.
- Sex Difference in Effect of the OPRM1 Gene A118G (rs1799971) Single-Nucleotide Polymorphism on the Requirement for Postoperative Fentanyl in Japanese Patients Who Underwent Laparoscopic-Assisted Colectomy.Neuropsychopharmacology reports · 2026Article
- Structure-Activity Relationships and Ligand-Dependent Arrestin Bias in μ-Opioid Receptor-Mediated ERK Activation.Biomolecules & therapeutics · 2026Article
- Resonant terahertz-induced stark field disruption of fentanyl's μ-opioid receptor binding for precision overdose reversal.Journal of molecular modeling · 2026Article
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- Quantum-topological simulation of Berry phase-induced fentanyl-μ-opioid receptor dissociation via terahertz vortex fields.Journal of molecular modeling · 2025Article
- In vitro and in vivo pharmacological characterization of fentanyl analogs.Neuropharmacology · 2025Article
- Fentanyl exposure during preconception and gestation permanently dysregulates endogenous opioid peptides and sympathoadrenal-medullary axis in the offspring.Clinical science (London, England : 1979) · 2025Article
- A Randomized, Blinded, Placebo-Controlled Crossover Study of the Pharmacokinetics and Pharmacodynamics of Naloxone, Naltrexone, and Nalmefene in Methadone-Sedated Working Dogs.Journal of veterinary pharmacology and therapeutics · 2025Article
- A putative binding model of nitazene derivatives at the μ-opioid receptor.Neuropharmacology · 2025Article
- Insurmountable antagonism of human mu opioid receptors by buprenorphine is due to hemi-equilibrium.European journal of pharmacology · 2025Article
- The Rise of Fentanyl: Molecular Aspects and Forensic Investigations.International journal of molecular sciences · 2025Review
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- Fact vs. fiction: naloxone in the treatment of opioid-induced respiratory depression in the current era of synthetic opioids.Frontiers in public health · 2024Review
- A Guide to Expanding the Use of Buprenorphine Beyond Standard Initiations for Opioid Use Disorder.Drugs in R&D · 2023Review
- Carfentanil is a β-arrestin-biased agonist at the μ opioid receptor.British journal of pharmacology · 2023Article
- Pharmacological Treatments and Therapeutic Drug Monitoring in Patients with Chronic Pain.Pharmaceutics · 2023Review
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- Binding preference at the μ-opioid receptor underlies distinct pharmacology of cyclopropyl versus valeryl analogs of fentanyl.Neuropharmacology · 2023Article
- The synthetic opioid fentanyl increases HIV replication and chemokine co-receptor expression in vitro.Journal of neurovirology · 2022Article
Corrections and comments
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Opioids represent a highly-abused and highly potent class of drugs that have become a significant threat to public safety. Often there are little to no pharmacological and toxicological data available for new, illicitly used and abused opioids, and this has resulted in a growing number of serious adverse events, including death. The large influx of new synthetic opioids permeating the street-drug market, including fentanyl and fentanyl analogs, has generated the need for a fast and effective method to evaluate the risk a substance poses to public safety. In response, the US FDA's Center for Drug Evaluation and Research (CDER) has developed a rapidly-deployable, multi-pronged computational approach to assess a drug's risk to public health. A key component of this approach is a molecular docking model to predict the binding affinity of biologically uncharacterized fentanyl analogs to the mu opioid receptor. The model was validated by correlating the docking scores of structurally diverse opioids with experimentally determined binding affinities. Fentanyl derivatives with sub-nanomolar binding affinity at the mu receptor (e.g. carfentanil and lofentanil) have significantly lower binding scores, while less potent fentanyl derivatives have increased binding scores. The strong correlation between the binding scores and the experimental binding affinities suggests that this approach can be used to accurately predict the binding strength of newly identified fentanyl analogs at the mu receptor in the absence of in vitro data and may assist in the temporary scheduling of those substances that pose a risk to public safety.
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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 OpenQuestion graph.