ArticleJournal of computer-aided molecular design2017
Allosteric modulation model of the mu opioid receptor by herkinorin, a potent not alkaloidal agonist.
Article in Journal of computer-aided molecular design, 2017. 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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Who cites it
9 citing papers in PubMed, 17 citations in OpenAlex.
- Toward Predictive Models of Biased Agonists of the Mu Opioid Receptor.Biochemistry · 2025Article
- Descriptive molecular pharmacology of the δ opioid receptor (DOR): A computational study with structural approach.PloS one · 2024Article
- Side Effects of Opioids Are Ameliorated by Regulating TRPV1 Receptors.International journal of environmental research and public health · 2022Review
- Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs.International journal of molecular sciences · 2021Review
- Encoding mu-opioid receptor biased agonism with interaction fingerprints.Journal of computer-aided molecular design · 2021Article
- Computational insights into the molecular mechanisms of differentiated allosteric modulation at the mu opioid receptor by structurally similar bitopic modulators.Journal of computer-aided molecular design · 2020Article
- Applications of water molecules for analysis of macromolecule properties.Computational and structural biotechnology journal · 2020Review
- Current strategies toward safer mu opioid receptor drugs for pain management.Expert opinion on therapeutic targets · 2019Review
- Mu-Opioid receptor biased ligands: A safer and painless discovery of analgesics?Drug discovery today · 2017Review
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Modulation of opioid receptors is the primary choice for pain management and structural information studies have gained new horizons with the recently available X-ray crystal structures. Herkinorin is one of the most remarkable salvinorin A derivative with high affinity for the mu opioid receptor, moderate selectivity and lack of nitrogen atoms on its structure. Surprisingly, binding models for herkinorin are lacking. In this work, we explore binding models of herkinorin using automated docking, molecular dynamics simulations, free energy calculations and available experimental information. Our herkinorin D-ICM-1 binding model predicted a binding free energy of -11.52 ± 1.14 kcal mol
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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 OpenQuestion graph.