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Sökning: onr:"swepub:oai:lup.lub.lu.se:232501e6-545e-4726-9d41-dca24d257c23" > Probing the dynamic...

Probing the dynamics of complexed local anesthetics via neutron scattering spectroscopy and DFT calculations

Martins, Murillo L (författare)
University of Copenhagen
Eckert, Juergen (författare)
Los Alamos National Laboratory, USA,University of South Florida
Jacobsen, Henrik (författare)
Niels Bohr Institute, Denmark,University Of Oxford, United Kingdom,University of Oxford,University of Copenhagen
visa fler...
dos Santos, Éverton C. (författare)
Norwegian University of Science and Technology (NTNU), Norway,Niels Bohr Institute, Denmark,Norwegian University of Science and Technology,University of Copenhagen
Ignazzi, Rosanna (författare)
Niels Bohr Institute, Denmark,University of Copenhagen
de Araujo, Daniele Ribeiro (författare)
Federal University of ABC (UFABC)
Bellissent-Funel, Marie Claire (författare)
University Paris-Saclay, France,University of Paris-Saclay
Natali, Francesca (författare)
Institut Laue-Langevin, France,CNR Istituto Officina dei Materiali (IOM),Institut Laue Langevin
Koza, Michael Marek (författare)
Institut Laue Langevin
Matic, Aleksander (författare)
Chalmers University of Technology
de Paula, Eneida (författare)
University of Campinas
Bordallo, Heloisa N. (författare)
Niels Bohr Institute, Denmark,Lund University,Lunds universitet,European Spallation Source ESS AB,Stiftelser och övriga anknutna verksamheter,Other Institutions and Utilities
Martins, Murillo L. (författare)
Niels Bohr Institute, Denmark
Koza, M. (författare)
Institut Laue-Langevin, France
Matic, Aleksandar, 1968 (författare)
Chalmers University of Technology,Chalmers tekniska högskola
visa färre...
 (creator_code:org_t)
Elsevier, 2017
2017
Engelska 10 s.
Ingår i: International Journal of Pharmaceutics. - : Elsevier. - 0378-5173. ; 524:1-2, s. 397-406
  • Tidskriftsartikel (refereegranskat)
Abstract Ämnesord
Stäng  
  • Since potential changes in the dynamics and mobility of drugs upon complexation for delivery may affect their ultimate efficacy, we have investigated the dynamics of two local anesthetic molecules, bupivacaine (BVC, C18H28N2O) and ropivacaine (RVC, C17H26N2O), in both their crystalline forms and complexed with water-soluble oligosaccharide 2-hydroxypropyl-β-cyclodextrin (HP-β-CD). The study was carried out by neutron scattering spectroscopy, along with thermal analysis, and density functional theory computation. Mean square displacements suggest that RVC may be less flexible in crystalline form than BVC, but both molecules exhibit very similar dynamics when confined in HP-β-CD. The use of vibrational analysis by density functional theory (DFT) made possible the identification of molecular modes that are most affected in both molecules by insertion into HP-β-CD, namely those of the piperidine rings and methyl groups. Nonetheless, the somewhat greater structure in the vibrational spectrum at room temperature of complexed RVC than that of BVC, suggests that the effects of complexation are more severe for the latter. This unique approach to the molecular level study of encapsulated drugs should lead to deeper understanding of their mobility and the respective release dynamics.

Ämnesord

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)
MEDICIN OCH HÄLSOVETENSKAP  -- Medicinska och farmaceutiska grundvetenskaper -- Läkemedelskemi (hsv//swe)
MEDICAL AND HEALTH SCIENCES  -- Basic Medicine -- Medicinal Chemistry (hsv//eng)
NATURVETENSKAP  -- Kemi (hsv//swe)
MEDICIN OCH HÄLSOVETENSKAP  -- Medicinska och farmaceutiska grundvetenskaper (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)
MEDICAL AND HEALTH SCIENCES  -- Basic Medicine (hsv//eng)
NATURVETENSKAP  -- Fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

Bupivacaine
Complexation
HP-β-cyclodextrin
Inelastic neutron scattering
Local anesthetics
Ropivacaine
Inelastic neutron scattering
HP-?-cyclodextrin

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