CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs.

Analgesics, Opioid Heroin Morphine Pharmaceutical Preparations Receptors, Opioid, mu Spiro Compounds Thiophenes

Journal

Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060

Informations de publication

Date de publication:
23 08 2021
Historique:
pubmed: 6 8 2021
medline: 21 10 2021
entrez: 5 8 2021
Statut: ppublish

Résumé

Opioid drug binding to specialized G protein-coupled receptors (GPCRs) can lead to analgesia upon activation via downstream G

Identifiants

DOI: 10.1021/acs.jcim.1c00667 PMID: 34351148
pubmed: 34351148
doi: 10.1021/acs.jcim.1c00667
doi:

Substances chimiques

((3-methoxythiophen-2-yl)methyl)((2-(9-(pyridin-2-yl)-6-oxaspiro(4.5)decan-9-yl)ethyl))amine 0
Analgesics, Opioid 0
Pharmaceutical Preparations 0
Receptors, Opioid, mu 0
Spiro Compounds 0
Thiophenes 0
Heroin 70D95007SX
Morphine 76I7G6D29C

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

3964-3977

Auteurs

Thomas Giannos (T)

Theoretical Molecular Biophysics Group, Department of Physics, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany.

Samo Lešnik (S)

Laboratory of Physical Chemistry and Chemical Thermodynamics, Faculty of Chemistry and Chemical Engineering, University of Maribor, Smetanova 17, SI-2000 Maribor, Slovenia.

Urban Bren (U)

Laboratory of Physical Chemistry and Chemical Thermodynamics, Faculty of Chemistry and Chemical Engineering, University of Maribor, Smetanova 17, SI-2000 Maribor, Slovenia.
Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, SI-6000 Koper, Slovenia.
ORCID: 0000-0002-8806-3019

Milan Hodošček (M)

Theory Department, National Institute of Chemistry Slovenia, Hajdrihova 19, SI-1001 Ljubljana, Slovenia.
ORCID: 0000-0002-6728-9318

Tatiana Domratcheva (T)

Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia.
Department of Biomolecular Mechanisms, Max-Planck-Institut fur Medizinische Forschung, Jahnstrasse 29, D-69120 Heidelberg, Germany.
ORCID: 0000-0002-7001-1114

Ana-Nicoleta Bondar (AN)

Theoretical Molecular Biophysics Group, Department of Physics, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany.
Faculty of Physics, University of Bucharest, Atomiştilor 405, Măgurele 077125, Romania.
Institute for Neuroscience and Medicine and Institute for Advanced Simulations (IAS-5/INM-9), Computational Biomedicine, Forschungszentrum Jülich, 52425 Jülich, Germany.
ORCID: 0000-0003-2636-9773

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Classifications MeSH

questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Utilisations thérapeutiques › Agents du système nerveux central › Dépresseurs du système nerveux central › Stupéfiants › Analgésiques morphiniques › CHARMM Force-Field Parameters for Morphine,...
questionsmedicales.fr › Composés polycycliques › Hydrocarbures aromatiques polycycliques › Phénanthrènes › Morphinanes › Dérivés de la morphine › Héroïne › CHARMM Force-Field Parameters for Morphine,...
questionsmedicales.fr › Composés polycycliques › Hydrocarbures aromatiques polycycliques › Phénanthrènes › Morphinanes › Dérivés de la morphine › Morphine › CHARMM Force-Field Parameters for Morphine,...
questionsmedicales.fr › Préparations pharmaceutiques › CHARMM Force-Field Parameters for Morphine,...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines membranaires › Récepteurs de surface cellulaire › Récepteurs peptidiques › Récepteur aux neuropeptides › Récepteurs aux opioïdes › Récepteur mu › CHARMM Force-Field Parameters for Morphine,...
questionsmedicales.fr › Composés polycycliques › Spiranes › CHARMM Force-Field Parameters for Morphine,...
questionsmedicales.fr › Composés hétérocycliques › Composés hétéromonocycliques › Thiophènes › CHARMM Force-Field Parameters for Morphine,...