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  CHARMM force-field parameters for morphine, heroin, and oliceridine, and conformational dynamics of opioid drugs

Giannos, T., Lešnik, S., Bren, U., Hodošček, M., Domratcheva, T., & Bondar, A.-N. (2021). CHARMM force-field parameters for morphine, heroin, and oliceridine, and conformational dynamics of opioid drugs. Journal of Chemical Information and Modeling, 61(8), 3964-3977. doi:10.1021/acs.jcim.1c00667.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000A-8D3E-3 Version Permalink: https://hdl.handle.net/21.11116/0000-000A-8D3F-2
Genre: Journal Article

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 Creators:
Giannos, Thomas, Author
Lešnik, Samo, Author
Bren, Urban, Author
Hodošček, Milan, Author
Domratcheva, Tatiana1, Author           
Bondar, Ana-Nicoleta, Author
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1Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              

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Free keywords: Crystal structure, Energy, Molecular structure, Molecules, Potential energy
 Abstract: Opioid drug binding to specialized G protein-coupled receptors (GPCRs) can lead to analgesia upon activation via downstream Gi protein signaling and to severe side effects via activation of the β-arrestin signaling pathway. Knowledge of how different opioid drugs interact with receptors is essential, as it can inform and guide the design of safer therapeutics. We performed quantum and classical mechanical computations to explore the potential energy landscape of four opioid drugs: morphine and its derivatives heroin and fentanyl and for the unrelated oliceridine. From potential energy profiles for bond twists and from interactions between opioids and water, we derived a set of force-field parameters that allow a good description of structural properties and intermolecular interactions of the opioids. Potential of mean force profiles computed from molecular dynamics simulations indicate that fentanyl and oliceridine have complex energy landscapes with relatively small energy penalties, suggesting that interactions with the receptor could select different binding poses of the drugs.

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Language(s): eng - English
 Dates: 2021-06-112021-06-112021-08-23
 Publication Status: Issued
 Pages: 14
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: URI: https://pubmed.ncbi.nlm.nih.gov/34351148/
DOI: 10.1021/acs.jcim.1c00667
 Degree: -

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Title: Journal of Chemical Information and Modeling
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 61 (8) Sequence Number: - Start / End Page: 3964 - 3977 Identifier: ISSN: 1549-9596
CoNE: https://pure.mpg.de/cone/journals/resource/954925465222