Molecular modeling of transmembrane delivery of paclitaxel by shock waves with nanobubbles
Molecular modeling of transmembrane delivery of paclitaxel by shock waves with nanobubbles
复制标题
纳米气泡冲击波跨膜递送紫杉醇的分子模拟
DOI：
10.1063/1.4973592
复制
发表时间：
2017
影响因子：
4
通讯作者：
Ma Yu-qiang
中科院分区：
文献类型：
--
作者：
Lu Xue-Mei;Yuan Bing;Zhang Xian-ren;Yang Kai;Ma Yu-qiang
发展先进的抗癌药物，可以渗透通过细胞膜的输送策略是迫切需要的生物医学应用。在这项工作中，我们研究了紫杉醇（PTX），一个强大的抗癌药物，冲击波和纳米气泡的联合影响下，通过使用原子分子动力学模拟的动态跨膜行为。模拟结果表明，在冲击波和纳米气泡的共同作用下，PTX分子在与膜的作用过程中，由于与脂双层和水的相互作用，经历了复杂的运动模式。此外，发现PTX的跨膜运动与PTX的构象变化以及膜的结构变化（例如，膜中的压缩和穿孔）。冲击波诱导的纳米气泡破裂、PTX相对于纳米气泡的合适位置、合适的纳米气泡尺寸和冲击脉冲都是不确定的。
The development of advanced delivery strategies for anticancer drugs that can permeate through cellular membranes is urgently required for biomedical applications. In this work, we investigated the dynamic transmembrane behavior of paclitaxel (PTX), a powerful anticancer drug, under the combined impact of shock waves and nanobubbles, by using atomistic molecular dynamics simulations. Our simulations show that the PTX molecule experiences complicated motion modes during the action process with the membrane, as a consequence of its interplay with the lipid bilayer and water, under the joint effect of the shock wave and nanobubble. Moreover, it was found that the transmembrane movement of PTX is closely associated with the conformation changes of PTX, as well as the structural changes of the membrane (e.g., compression and poration in membrane). The nanobubble collapse induced by the shock wave, the proper PTX location with respect to the nanobubble, and a suitable nanobubble size and shock impulse are all n...