On the hydration and conformation of cocaine in solution

Richard J. Gillams, Chris Lorenz, Sylvia McLain

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)
239 Downloads (Pure)

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.
Original languageEnglish
Pages (from-to)58-64
Number of pages7
JournalCHEMICAL PHYSICS LETTERS
Volume676
Early online date16 Mar 2017
DOIs
Publication statusPublished - 16 May 2017

Keywords

  • Cocaine hydration
  • Atomic scale hydration

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