Publikation:

Organic Nucleation : Water Rearrangement Reveals the Pathway of Ibuprofen

Lade...
Vorschaubild

Dateien

Lu_2-18ahfes4hjc8l0.pdf
Lu_2-18ahfes4hjc8l0.pdfGröße: 2.13 MBDownloads: 7

Datum

2024

Autor:innen

Lu, Hao
Macht, Moritz
Lukas, Max
Qi, Daizong
Maltseva, Daria
Zahn, Dirk
Bonn, Mischa

Herausgeber:innen

Kontakt

ISSN der Zeitschrift

Electronic ISSN

ISBN

Bibliografische Daten

Verlag

Schriftenreihe

Auflagebezeichnung

ArXiv-ID

Internationale Patentnummer

Link zur Lizenz

Angaben zur Forschungsförderung

Deutsche Forschungsgemeinschaft (DFG): 440719683

Projekt

Open Access-Veröffentlichung
Open Access Hybrid
Core Facility der Universität Konstanz

Gesperrt bis

Titel in einer weiteren Sprache

Publikationstyp
Zeitschriftenartikel
Publikationsstatus
Published

Erschienen in

Small. Wiley. 2024, 20(25), 2307858. ISSN 1613-6810. eISSN 1613-6829. Verfügbar unter: doi: 10.1002/smll.202307858

Zusammenfassung

The organic nucleation of the pharmaceutical ibuprofen is investigated, as triggered by the protonation of ibuprofen sodium salt at elevated pH. The growth and aggregation of nanoscale solution species by Analytical Ultracentrifugation and Molecular Dynamics (MD) simulations is tracked. Both approaches reveal solvated molecules, oligomers, and prenucleation clusters, their size as well as their hydration at different reaction stages. By combining surface-specific vibrational spectroscopy and MD simulations, water interacting with ibuprofen at the air–water interface during nucleation is probed. The results show the structure of water changes upon ibuprofen protonation in response to the charge neutralization. Remarkably, the water structure continues to evolve despite the saturation of protonated ibuprofen at the hydrophobic interface. This further water rearrangement is associated with the formation of larger aggregates of ibuprofen molecules at a late prenucleation stage. The nucleation of ibuprofen involves ibuprofen protonation and their hydrophobic assembly. The results highlight that these processes are accompanied by substantial water reorganization. The critical role of water is possibly relevant for organic nucleation in aqueous environments in general.

Zusammenfassung in einer weiteren Sprache

Fachgebiet (DDC)
540 Chemie

Schlagwörter

Konferenz

Rezension
undefined / . - undefined, undefined

Forschungsvorhaben

Organisationseinheiten

Zeitschriftenheft

Zugehörige Datensätze in KOPS

Zitieren

ISO 690LU, Hao, Moritz MACHT, Rose ROSENBERG, Eduard WIEDENBECK, Max LUKAS, Daizong QI, Daria MALTSEVA, Dirk ZAHN, Helmut CÖLFEN, Mischa BONN, 2024. Organic Nucleation : Water Rearrangement Reveals the Pathway of Ibuprofen. In: Small. Wiley. 2024, 20(25), 2307858. ISSN 1613-6810. eISSN 1613-6829. Verfügbar unter: doi: 10.1002/smll.202307858
BibTex
@article{Lu2024-06Organ-69221,
  year={2024},
  doi={10.1002/smll.202307858},
  title={Organic Nucleation : Water Rearrangement Reveals the Pathway of Ibuprofen},
  number={25},
  volume={20},
  issn={1613-6810},
  journal={Small},
  author={Lu, Hao and Macht, Moritz and Rosenberg, Rose and Wiedenbeck, Eduard and Lukas, Max and Qi, Daizong and Maltseva, Daria and Zahn, Dirk and Cölfen, Helmut and Bonn, Mischa},
  note={Article Number: 2307858}
}
RDF
<rdf:RDF
    xmlns:dcterms="http://purl.org/dc/terms/"
    xmlns:dc="http://purl.org/dc/elements/1.1/"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:bibo="http://purl.org/ontology/bibo/"
    xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
    xmlns:foaf="http://xmlns.com/foaf/0.1/"
    xmlns:void="http://rdfs.org/ns/void#"
    xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > 
  <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/69221">
    <dc:creator>Maltseva, Daria</dc:creator>
    <dcterms:title>Organic Nucleation : Water Rearrangement Reveals the Pathway of Ibuprofen</dcterms:title>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dc:contributor>Wiedenbeck, Eduard</dc:contributor>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dc:creator>Bonn, Mischa</dc:creator>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <dc:contributor>Bonn, Mischa</dc:contributor>
    <dc:contributor>Zahn, Dirk</dc:contributor>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2024-02-02T07:20:05Z</dc:date>
    <dc:rights>Attribution-NonCommercial-NoDerivatives 4.0 International</dc:rights>
    <dc:creator>Cölfen, Helmut</dc:creator>
    <dc:creator>Lukas, Max</dc:creator>
    <dc:contributor>Maltseva, Daria</dc:contributor>
    <dc:creator>Zahn, Dirk</dc:creator>
    <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/69221"/>
    <dc:creator>Rosenberg, Rose</dc:creator>
    <dc:contributor>Rosenberg, Rose</dc:contributor>
    <dc:creator>Qi, Daizong</dc:creator>
    <dc:contributor>Qi, Daizong</dc:contributor>
    <dc:creator>Macht, Moritz</dc:creator>
    <dc:contributor>Cölfen, Helmut</dc:contributor>
    <dcterms:abstract>The organic nucleation of the pharmaceutical ibuprofen is investigated, as triggered by the protonation of ibuprofen sodium salt at elevated pH. The growth and aggregation of nanoscale solution species by Analytical Ultracentrifugation and Molecular Dynamics (MD) simulations is tracked. Both approaches reveal solvated molecules, oligomers, and prenucleation clusters, their size as well as their hydration at different reaction stages. By combining surface-specific vibrational spectroscopy and MD simulations, water interacting with ibuprofen at the air–water interface during nucleation is probed. The results show the structure of water changes upon ibuprofen protonation in response to the charge neutralization. Remarkably, the water structure continues to evolve despite the saturation of protonated ibuprofen at the hydrophobic interface. This further water rearrangement is associated with the formation of larger aggregates of ibuprofen molecules at a late prenucleation stage. The nucleation of ibuprofen involves ibuprofen protonation and their hydrophobic assembly. The results highlight that these processes are accompanied by substantial water reorganization. The critical role of water is possibly relevant for organic nucleation in aqueous environments in general.</dcterms:abstract>
    <dc:contributor>Macht, Moritz</dc:contributor>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/69221/4/Lu_2-18ahfes4hjc8l0.pdf"/>
    <dc:contributor>Lu, Hao</dc:contributor>
    <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/69221/4/Lu_2-18ahfes4hjc8l0.pdf"/>
    <dc:language>eng</dc:language>
    <dc:contributor>Lukas, Max</dc:contributor>
    <dcterms:rights rdf:resource="http://creativecommons.org/licenses/by-nc-nd/4.0/"/>
    <dc:creator>Wiedenbeck, Eduard</dc:creator>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2024-02-02T07:20:05Z</dcterms:available>
    <dc:creator>Lu, Hao</dc:creator>
    <dcterms:issued>2024-06</dcterms:issued>
  </rdf:Description>
</rdf:RDF>

Interner Vermerk

xmlui.Submission.submit.DescribeStep.inputForms.label.kops_note_fromSubmitter

Kontakt
URL der Originalveröffentl.

Prüfdatum der URL

Prüfungsdatum der Dissertation

Finanzierungsart

Kommentar zur Publikation

Allianzlizenz
Corresponding Authors der Uni Konstanz vorhanden
Internationale Co-Autor:innen
Universitätsbibliographie
Ja
Begutachtet
Ja
Diese Publikation teilen