On the hydration and conformation of cocaine in solution
On the hydration and conformation of cocaine in solution
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DOI：
10.1016/j.cplett.2017.03.040
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发表时间：
2017-05-16
影响因子：
2.8
通讯作者：
McLain, Sylvia E.
中科院分区：
文献类型：
--
作者：
Gillams, Richard J.;Lorenz, Christian D.;McLain, Sylvia E.
为了发展有关可卡因可以通过血脑屏障扩散的机制的理论，了解分子水化和所采用的构象之间的相互作用是很重要的。在这里，通过使用分子动力学模拟，在原子尺度上强调了盐酸可卡因(CHC)和游离碱可卡因(CFB)在溶液中水化的关键区别。由于采用不同的构象，CHC和CFB经历了不同的水化环境。这两个因素之间的相互作用可能解释了这两个分子在溶解度上的巨大差异。(C)2017爱思唯尔B.V.保留所有权利。
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.(C) 2017 Elsevier B.V. All rights reserved.