On the hydration and conformation of cocaine in solution
On the hydration and conformation of cocaine in solution
In order to develop theories relating to the mechanism through which cocaine can diffuse across the blood-brain barrier, it is important to understand the interplay between the hydration of the molecule and the adopted conformation. Here key differences in the hydration of cocaine hydrochloride (CHC) and freebase cocaine (CFB) are highlighted on the atomic scale in solution, through the use of molecular dynamics simulations. By adopting different conformations, CHC and CFB experience differing hydration environments. The interplay between these two factors may account for the vast difference in solubility of these two molecules.
Atomic scale hydration, Cocaine hydration
58-64
Gillams, Richard J.
89341fe4-db94-4d27-a5be-c092e2e8de5b
Lorenz, Christian D.
080b1193-25c1-49da-968a-ef522fdbec59
McLain, Sylvia E.
f0b6c048-e499-4eca-801e-359ac928f502
6 May 2017
Gillams, Richard J.
89341fe4-db94-4d27-a5be-c092e2e8de5b
Lorenz, Christian D.
080b1193-25c1-49da-968a-ef522fdbec59
McLain, Sylvia E.
f0b6c048-e499-4eca-801e-359ac928f502
Gillams, Richard J., Lorenz, Christian D. and McLain, Sylvia E.
(2017)
On the hydration and conformation of cocaine in solution.
Chemical Physics Letters, 676, .
(doi:10.1016/j.cplett.2017.03.040).
Abstract
In order to develop theories relating to the mechanism through which cocaine can diffuse across the blood-brain barrier, it is important to understand the interplay between the hydration of the molecule and the adopted conformation. Here key differences in the hydration of cocaine hydrochloride (CHC) and freebase cocaine (CFB) are highlighted on the atomic scale in solution, through the use of molecular dynamics simulations. By adopting different conformations, CHC and CFB experience differing hydration environments. The interplay between these two factors may account for the vast difference in solubility of these two molecules.
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Accepted/In Press date: 13 March 2017
e-pub ahead of print date: 16 March 2017
Published date: 6 May 2017
Keywords:
Atomic scale hydration, Cocaine hydration
Identifiers
Local EPrints ID: 434673
URI: http://eprints.soton.ac.uk/id/eprint/434673
ISSN: 0009-2614
PURE UUID: 13caafa1-8ce6-49d2-9787-5d533832d7f1
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Date deposited: 04 Oct 2019 16:30
Last modified: 16 Mar 2024 04:14
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Contributors
Author:
Richard J. Gillams
Author:
Christian D. Lorenz
Author:
Sylvia E. McLain
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