Journal of Chemical Information and Modeling, volume 61, issue 8, pages 3964-3977
CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs
Giannos Thomas
1
,
Lešnik Samo
2
,
Bren Urban
2, 3
,
Hodošček Milan
4
,
Domratcheva Tatiana
5, 6
,
Bondar Ana-Nicoleta
1, 7, 8
2
Laboratory of Physical Chemistry and Chemical Thermodynamics, Faculty of Chemistry and Chemical Engineering, University of Maribor, Smetanova 17, SI-2000 Maribor, Slovenia
|
3
Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, SI-6000 Koper, Slovenia
|
4
Theory Department, National Institute of Chemistry Slovenia, Hajdrihova 19, SI-1001 Ljubljana, Slovenia
|
7
Faculty of Physics, University of Bucharest, Atomiştilor 405, Măgurele 077125, Romania
|
8
Institute for Neuroscience and Medicine and Institute for Advanced Simulations (IAS-5/INM-9), Computational Biomedicine, Forschungszentrum Jülich, 52425 Jülich, Germany
|
Publication type: Journal Article
Publication date: 2021-08-05
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.6
ISSN: 15499596, 1549960X
General Chemistry
Computer Science Applications
General Chemical Engineering
Library and Information Sciences
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.
Citations by journals
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1
2
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Frontiers in Molecular Biosciences
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2 publications, 25%
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International Journal of Molecular Sciences
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International Journal of Molecular Sciences
1 publication, 12.5%
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1 publication, 12.5%
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Computational and Structural Biotechnology Journal
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Computational and Structural Biotechnology Journal
1 publication, 12.5%
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Journal of Molecular Recognition
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1 publication, 12.5%
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Journal of Chemical Information and Modeling
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Journal of Chemical Information and Modeling
1 publication, 12.5%
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European Journal of Pharmaceutical Sciences
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European Journal of Pharmaceutical Sciences
1 publication, 12.5%
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1
2
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Citations by publishers
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1
2
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Frontiers Media S.A.
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Frontiers Media S.A.
2 publications, 25%
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Elsevier
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Elsevier
2 publications, 25%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 12.5%
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Springer Nature
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Springer Nature
1 publication, 12.5%
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Wiley
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Wiley
1 publication, 12.5%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
1 publication, 12.5%
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1
2
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Giannos T. et al. CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs // Journal of Chemical Information and Modeling. 2021. Vol. 61. No. 8. pp. 3964-3977.
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Giannos T., Lešnik S., Bren U., Hodošček M., Domratcheva T., Bondar A. CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs // Journal of Chemical Information and Modeling. 2021. Vol. 61. No. 8. pp. 3964-3977.
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TY - JOUR
DO - 10.1021/acs.jcim.1c00667
UR - https://doi.org/10.1021%2Facs.jcim.1c00667
TI - CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs
T2 - Journal of Chemical Information and Modeling
AU - Giannos, Thomas
AU - Bren, Urban
AU - Hodošček, Milan
AU - Domratcheva, Tatiana
AU - Bondar, Ana-Nicoleta
AU - Lešnik, Samo
PY - 2021
DA - 2021/08/05 00:00:00
PB - American Chemical Society (ACS)
SP - 3964-3977
IS - 8
VL - 61
SN - 1549-9596
SN - 1549-960X
ER -
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@article{2021_Giannos,
author = {Thomas Giannos and Urban Bren and Milan Hodošček and Tatiana Domratcheva and Ana-Nicoleta Bondar and Samo Lešnik},
title = {CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs},
journal = {Journal of Chemical Information and Modeling},
year = {2021},
volume = {61},
publisher = {American Chemical Society (ACS)},
month = {aug},
url = {https://doi.org/10.1021%2Facs.jcim.1c00667},
number = {8},
pages = {3964--3977},
doi = {10.1021/acs.jcim.1c00667}
}
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MLA
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Giannos, Thomas, et al. “CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs.” Journal of Chemical Information and Modeling, vol. 61, no. 8, Aug. 2021, pp. 3964-3977. https://doi.org/10.1021%2Facs.jcim.1c00667.