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On the atomic structure of cocaine in solution

Author
Johnston, A.; Busch, S.; Pardo, L.; Callear, S.K.; Biggin, P.C.; McLain, S.
Type of activity
Journal article
Journal
Physical chemistry chemical physics
Date of publication
2016
Volume
18
Number
2
First page
991
Last page
998
DOI
https://doi.org/10.1039/C5CP06090G Open in new window
Repository
http://hdl.handle.net/2117/103623 Open in new window
URL
http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C5CP06090G#!divAbstract Open in new window
Abstract
Cocaine is an amphiphilic drug which has the ability to cross the blood–brain barrier (BBB). Here, a combination of neutron diffraction and computation has been used to investigate the atomic scale structure of cocaine in aqueous solutions. Both the observed conformation and hydration of cocaine appear to contribute to its ability to cross hydrophobic layers afforded by the BBB, as the average conformation yields a structure which might allow cocaine to shield its hydrophilic regions from a li...
Citation
Johnston, A., Busch, S., Pardo, L., Callear, S.K., Biggin, P.C., McLain, S. On the atomic structure of cocaine in solution. "Physical chemistry chemical physics", 2016, vol. 18, núm. 2, p. 991-998.
Keywords
Aqueous-solution, Binding, Blood-brain-barrier, Drug transport, Hidration, Hydrogen-bond, Liquids, Molecular-structure, Neutro-diffraction experiments, Water
Group of research
CRnE - Barcelona Research Center in Multiscale Science and Engineering
GCM - Group of Characterization of Materials

Participants

  • Johnston, Andrew J  (author)
  • Busch, Sebastian  (author)
  • Pardo Soto, Luis Carlos  (author)
  • Callear, Samantha K.  (author)
  • Biggin, Philip C.  (author)
  • McLain, Sylvia E.  (author)

Attachments