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On the hydration and conformation of cocaine in solution

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
0009-2614
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
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, 58-64. (doi:10.1016/j.cplett.2017.03.040).

Record type: Article

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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More information

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
ORCID for Richard J. Gillams: ORCID iD orcid.org/0000-0002-8597-8723

Catalogue record

Date deposited: 04 Oct 2019 16:30
Last modified: 07 Oct 2020 02:15

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