Modelling of transdermal transport using computational molecular simulation

通过分子模拟，我们的目标是模拟各种分子通过人类皮肤典型的脂质双层的运输，确定关键的运输机制和性质。我们预计这项工作将为现有的透皮递送数据提供见解，帮助确定分子的物理化学性质与其运输性质之间的关系。最终，这些知识可以促进更有效的经皮给药的发展，这比口服给药（由于药物在胃和肝脏中的损失而导致高浪费和变异性）和静脉给药（由于患者的不良心理反应而引起依从性问题）具有显著的优势。

Through molecular simulation, we aim to model the transport of a variety of molecules through lipid bilayers typical of human skin, identifying key transport mechanisms and properties. We anticipate that this work will provide insight into existing transdermal delivery data, helping to identify relations between the physicochemical properties of a molecule and its transport properties. Ultimately, such knowledge can facilitate the development of more efficient transdermal drug delivery, which offers significant advantages over oral delivery (which leads to high waste and variability due to drug loss in the stomach and liver) and intravenous delivery (which raises compliance issues due to the adverse psychological response of patients).