ArticlePloS one2015
Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor.
Article in PloS one, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 24 citations in OpenAlex.
- Natural Product-Derived Drugs: Structural Insights into Their Biological Mechanisms.Biomolecules · 2025Review
- Modified Akuamma Alkaloids with Increased Potency at the Mu-opioid Receptor.Journal of medicinal chemistry · 2023Article
- Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs.International journal of molecular sciences · 2021Review
- Monoclonal Antibodies Application in Lateral Flow Immunochromatographic Assays for Drugs of Abuse Detection.Molecules (Basel, Switzerland) · 2021Review
- How μ-opioid receptor recognizes fentanyl.Nature communications · 2021Article
- HowbioRxiv : the preprint server for biology · 2020Article
- How mu-Opioid Receptor Recognizes Fentanyl.Research square · 2020Article
- Synthesis, Radiosynthesis and Biological Evaluation of Buprenorphine-Derived Phenylazocarboxamides as Novel μ-Opioid Receptor Ligands.ChemMedChem · 2020Article
- Insights into the function of opioid receptors from molecular dynamics simulations of available crystal structures.British journal of pharmacology · 2018Review
- Using the fast fourier transform in binding free energy calculations.Journal of computational chemistry · 2018Article
- Dynamic and Kinetic Elements of µ-Opioid Receptor Functional Selectivity.Scientific reports · 2017Article
- Drug Binding Poses Relate Structure with Efficacy in the μ Opioid Receptor.Journal of molecular biology · 2017Article
- Structural heterogeneity of the μ-opioid receptor's conformational ensemble in the apo state.Scientific reports · 2017Article
- Unifying view of mechanical and functional hotspots across class A GPCRs.PLoS computational biology · 2017Article
Corrections and comments
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Authors and funding
7 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Atomistic descriptions of the μ-opioid receptor (μOR) noncovalently binding with two of its prototypical morphinan agonists, morphine (MOP) and hydromorphone (HMP), are investigated using molecular dynamics (MD) simulations. Subtle differences between the binding modes and hydration properties of MOP and HMP emerge from the calculations. Alchemical free energy perturbation calculations show qualitative agreement with in vitro experiments performed in this work: indeed, the binding free energy difference between MOP and HMP computed by forward and backward alchemical transformation is 1.2±1.1 and 0.8±0.8 kcal/mol, respectively, to be compared with 0.4±0.3 kcal/mol from experiment. Comparison with an MD simulation of μOR covalently bound with the antagonist β-funaltrexamine hints to agonist-induced conformational changes associated with an early event of the receptor's activation: a shift of the transmembrane helix 6 relative to the transmembrane helix 3 and a consequent loss of the key R165-T279 interhelical hydrogen bond. This finding is consistent with a previous proposal suggesting that the R165-T279 hydrogen bond between these two helices indicates an inactive receptor conformation.
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