Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs

Lešnik, Samo; Bertalan, Éva; Bren, Urban; Bondar, Ana-Nicoleta

doi:10.3390/ijms222413353

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Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs

¹

Faculty of Chemistry and Chemical Engineering, University of Maribor, SI-2000 Maribor, Slovenia

²

Theoretical Molecular Biophysics Group, Department of Physics, Freie Universität Berlin, 14195 Berlin, Germany

³

Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, SI-6000 Koper, Slovenia

⁴

Faculty of Physics, University of Bucharest, Atomiștilor 405, 077125 Măgurele, Romania

⁵

Forschungszentrum Jülich, Institute of Neuroscience and Medicine and Institute of Advanced Simulation, Computational Biomedicine (IAS-5/INM-9), Wilhelm-Johnen Straße, 52425 Jülich, Germany

^*

Authors to whom correspondence should be addressed.

Int. J. Mol. Sci. 2021, 22(24), 13353; https://doi.org/10.3390/ijms222413353

Submission received: 14 November 2021 / Revised: 9 December 2021 / Accepted: 9 December 2021 / Published: 12 December 2021

(This article belongs to the Special Issue The Research about Computer-Aided Drug Design)

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Abstract

Opioid receptors are G-protein-coupled receptors (GPCRs) part of cell signaling paths of direct interest to treat pain. Pain may associate with inflamed tissue characterized by acidic pH. The potentially low pH at tissue targeted by opioid drugs in pain management could impact drug binding to the opioid receptor, because opioid drugs typically have a protonated amino group that contributes to receptor binding, and the functioning of GPCRs may involve protonation change. In this review, we discuss the relationship between structure, function, and dynamics of opioid receptors from the perspective of the usefulness of computational studies to evaluate protonation-coupled opioid-receptor interactions.

Keywords: GPCRs; opioid receptors; opioid drugs; molecular dynamics; force field parameters; protonation-coupled dynamics; safe painkillers

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MDPI and ACS Style

Lešnik, S.; Bertalan, É.; Bren, U.; Bondar, A.-N. Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs. Int. J. Mol. Sci. 2021, 22, 13353. https://doi.org/10.3390/ijms222413353

AMA Style

Lešnik S, Bertalan É, Bren U, Bondar A-N. Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs. International Journal of Molecular Sciences. 2021; 22(24):13353. https://doi.org/10.3390/ijms222413353

Chicago/Turabian Style

Lešnik, Samo, Éva Bertalan, Urban Bren, and Ana-Nicoleta Bondar. 2021. "Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs" International Journal of Molecular Sciences 22, no. 24: 13353. https://doi.org/10.3390/ijms222413353

APA Style

Lešnik, S., Bertalan, É., Bren, U., & Bondar, A.-N. (2021). Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs. International Journal of Molecular Sciences, 22(24), 13353. https://doi.org/10.3390/ijms222413353

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

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Opioid Receptors and Protonation-Coupled Binding of Opioid Drugs

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