Abstract：
Lipid-based formulation (LBF) is an effective approach for delivering hydrophobic drugs into the systemic circulation by oral administration. However, much of the physical detail regarding the colloidal behavior of LBFs and their interactions with the contents of the gastrointestinal (GI) environment is not well characterized. Recently, researchers have started to use molecular dynamics (MD) simulations to investigate the colloidal behavior of LBF systems and their interactions with bile and other materials present in the GI tract. MD is a computational method, based on classical mechanics, that simulates the physical movements of atoms and provides atomic-scale information that cannot easily be retrieved using experimental investigations. MD can provide insight into assist the development of drug formulations in a cost and time-effective manner. This review summarizes the application of MD simulation to the study of bile, bile salts, and LBFs and their behavior within the GI environment and also discusses MD simulations of lipid-based mRNA vaccine formulations.
摘要：
基于脂质的制剂(LBF)是通过口服施用将疏水性药物递送到体循环中的有效方法。然而,关于LBF的胶体行为及其与胃肠道（GI）环境内容物的相互作用的许多物理细节尚未得到很好的表征。最近,研究人员已开始使用分子动力学（MD）模拟来研究LBF系统的胶体行为及其与胆汁和胃肠道中其他物质的相互作用。MD是一种计算方法，基于经典力学，模拟原子的物理运动，并提供无法使用实验研究轻松检索的原子尺度信息。MD可以提供以成本和时间有效的方式帮助开发药物制剂的见解。本文综述了MD模拟在胆汁研究中的应用,胆汁盐，和LBF及其在GI环境中的行为，还讨论了基于脂质的mRNA疫苗制剂的MD模拟。
