Interaction of testosterone-based compounds with dodecyl sulphate monolayers at the air-water interface.
Interaction of testosterone-based compounds with dodecyl sulphate monolayers at the air-water interface.
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DOI：
10.1039/c7cp07611h
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发表时间：
2018-03
期刊：
影响因子：
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通讯作者：
Daniel T. Allen;Nikou L. Damestani;Yussif Saaka;M. Lawrence;C. Lorenz
中科院分区：
文献类型：
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作者：
Daniel T. Allen;Nikou L. Damestani;Yussif Saaka;M. Lawrence;C. Lorenz
进行了一系列原子分子动力学模拟，以研究三种不同的睾酮基化合物（睾酮（T）、丙酸睾酮（TP）和庚酸睾酮（TE））与十二烷基硫酸钠（SDS）和十二烷基硫酸铵（ADS）单层之间的相互作用，这些单层仅在用于中和硫酸根头基的钠或铵抗衡离子方面有所不同。这些模拟用于研究单层的结构和界面特性如何通过改变每个单层存在的药物分子数量以及表面活性剂抗衡离子和睾酮基化合物的化学性质而受到影响。我们的结果表明，界面水层的结构受到抗衡离子变化的影响，但不受药物分子化学性质的影响。由于化学结构的差异，T、TP 和 TE 药物分子在单层内偏好不同的位置和方向。最后，我们观察到封装在 ADS 单层内的药物分子的水合明显低于封装在 SDS 单层内的药物分子的水合。了解抗衡离子和药物分子化学在这些系统中所起的作用，为我们提供了对相互作用的详细描述，这些相互作用导致 ADS 胶束封装的药物分子明显少于 SDS 胶束，这是我们最近在实验中观察到的。
A series of atomistic molecular dynamics simulations were performed for investigating the interactions between three different testosterone-based compounds (testosterone (T), testosterone propionate (TP) and testosterone enanthate (TE)) and sodium dodecyl sulphate (SDS) and ammonium dodecyl sulphate (ADS) monolayers, which vary only in the sodium or ammonium counterions used to neutralise the sulphate headgroup. These simulations were used to investigate how the structural and interfacial properties of the monolayer were affected by changing the number of drug molecules present per monolayer, and the chemical nature of the surfactant counterions and the testosterone-based compounds. Our results show that the structure of the interfacial water layer is affected by the change of the counterion but not the chemistry of the drug molecules. As a result of the difference in their chemical structure, the T, TP and TE drug molecules prefer different locations and orientations within the monolayers. Finally, we observed that the hydration of the drug molecules encapsulated within the ADS monolayers is significantly less than when they are encapsulated within the SDS monolayers. Understanding the role that the counterion and the chemistry of the drug molecules play in these systems provides us with a detailed description of the interactions that cause ADS micelles to encapsulate significantly less drug molecules than SDS micelles, which we have recently observed experimentally.