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000904545 1001_ $$0P:(DE-HGF)0$$aGiannos, Thomas$$b0
000904545 245__ $$aCHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs
000904545 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2021
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000904545 520__ $$aOpioid 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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000904545 7001_ $$0P:(DE-HGF)0$$aLešnik, Samo$$b1
000904545 7001_ $$00000-0002-8806-3019$$aBren, Urban$$b2
000904545 7001_ $$00000-0002-6728-9318$$aHodošček, Milan$$b3
000904545 7001_ $$00000-0002-7001-1114$$aDomratcheva, Tatiana$$b4
000904545 7001_ $$0P:(DE-Juel1)187548$$aBondar, Ana-Nicoleta$$b5$$eCorresponding author$$ufzj
000904545 773__ $$0PERI:(DE-600)1491237-5$$a10.1021/acs.jcim.1c00667$$gVol. 61, no. 8, p. 3964 - 3977$$n8$$p3964 - 3977$$tJournal of chemical information and modeling$$v61$$x0095-2338$$y2021
000904545 8564_ $$uhttps://juser.fz-juelich.de/record/904545/files/Giannos_Lesnik_manuscript_revised_rs.pdf$$yPublished on 2021-08-05. Available in OpenAccess from 2022-08-05.$$zStatID:(DE-HGF)0510
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