PDF(Pubmed)
Abstract：
Although spearmint oil (SMO) has various pharmacological properties, especially for cancer treatment, its low water solubility results in poor bioavailability. This limits its application as a medicine. One possible solution is to the use of SMO in the form of nanoemulsion, which has already been shown to have anticancer effects. However, the mechanism of SMO nanoemulsion formation remains unclear. The objective of this study was to use molecular dynamics (MD) for clarifying the formation of SMO nanoemulsion with triglycerides (trilaurin, tripalmitin, and triolein) and Cremophor RH40 (PCO40). Nanoemulsions with different SMO:triglyceride ratios and triglyceride types were prepared and analyzed for anticancer activity, droplet size, droplet morphology, and stability. Despite switching the type of carrier oil, SMO nanoemulsions retained strong anticancer effects. A ratio of 80SMO:20triglycerides produced the smallest droplets (<100 nm) and exhibited excellent physical stability after a temperature cycling test. MD simulations showed that polyoxyethylenes of PCO40 are located at the water interface, stabilizing the emulsion structure in an egglike layer. Droplet size correlated with triglyceride concentration, which was consistent with the experimental findings. Decreasing triglyceride content, except for the 90SMO:10triglyceride ratio, led to a decrease in droplet sizes. Hydrogen bond analysis identified interactions between triglyceride-PCO40 and carvone-PCO40. Geometry analysis showed PCO40 had an \"L-like\" shape, which maximizes the hydrophilic interfaces. These findings highlight the value of MD simulations in understanding the formation mechanism of SMO and triglyceride nanoemulsions. In addition, it might also be beneficial to use MD simulations before the experiment to select the potential composition for nanoemulsions, especially essential oil nanoemulsions.
摘要：
虽然留兰香油（SMO）具有多种药理特性，尤其是癌症治疗，其水溶性低导致生物利用度差。这限制了其作为药物的应用。一种可能的解决方案是使用纳米乳液形式的SMO，已经被证明具有抗癌作用。然而,SMO纳米乳的形成机制尚不清楚。本研究的目的是使用分子动力学（MD）来阐明SMO纳米乳液与甘油三酸酯（trrilaurin，tripalmitin,和三油酸甘油酯）和CremophorRH40（PCO40）。制备了具有不同SMO：甘油三酯比例和甘油三酯类型的纳米乳液，并分析了其抗癌活性，液滴大小,液滴形态,和稳定性。尽管改变了载体油的类型，SMO纳米乳液保留了很强的抗癌作用。80SMO:20甘油三酯的比率产生最小的液滴(<100nm),并且在温度循环测试后表现出优异的物理稳定性。MD模拟表明，PCO40的聚氧乙烯位于水界面，稳定蛋状层中的乳液结构。液滴大小与甘油三酯浓度相关，这与实验结果一致。降低甘油三酯含量，除了90SMO：10甘油三酯比例，导致液滴尺寸减小。氢键分析确定了甘油三酯-PCO40和香芹酮-PCO40之间的相互作用。几何分析显示PCO40具有“L形”形状，这使得亲水界面最大化。这些发现突出了MD模拟在理解SMO和甘油三酯纳米乳液的形成机理方面的价值。此外,在实验之前使用MD模拟来选择纳米乳液的潜在组合物也可能是有益的，尤其是精油纳米乳液。
