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Nanoformulation-by-design: an experimental and molecular dynamics study for polymer coated drug nanoparticles

机译：纳米型设计：聚合物涂层药物纳米粒子的实验和分子动力学研究

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摘要

The formulation of drug compounds into nanoparticles has many potential advantages in enhancing bioavailability and improving therapeutic efficacy. However, few drug molecules will assemble into stable, well-defined nanoparticulate structures. Amphiphilic polymer coatings are able to stabilise nanoparticles, imparting defined surface properties for many possible drug delivery applications. In the present article we explore, both experimentally and in silico, a potential methodology to coat drug nanoparticles with an amphiphilic co-polymer. Monomethoxy polyethylene glycol-polycaprolactone (mPEG-b-PCL) diblock copolymers with different mPEG lengths (M-w 350, 550, 750 and 2000), designed to give different levels of colloidal stability, were used to coat the surface of indomethacin nanoparticles. Polymer coating was achieved by a flow nanoprecipitation method that demonstrated excellent batch-to-batch reproducibility and resulted in nanoparticles with high drug loadings (up to 78%). At the same time, in order to understand this modified nanoprecipitation method at an atomistic level, large-scale all-atom molecular dynamics simulations were performed in parallel using the GROMOS53a6 forcefield parameters. It was observed that the mPEG-b-PCL chains act synergistically with the acetone molecules to dissolve the indomethacin nanoparticle while after the removal of the acetone molecules (mimicking the evaporation of the organic solvent) a polymer-drug nanoparticle was formed (yield 99%). This work could facilitate the development of more efficient methodologies for producing nanoparticles of hydrophobic drugs coated with amphiphilic polymers. The atomistic insight from the MD simulations in tandem with the data from the drug encapsulation experiments thus leads the way to a nanoformulation-by-design approach for therapeutic nanoparticles.
机译：将药物化合物的制剂成纳米颗粒具有许多潜在的优点，提高生物利用度并改善治疗效果。然而，很少有药分子将组装成稳定的明确定义的纳米颗粒结构。两亲聚合物涂料能够稳定纳米颗粒，赋予定义的表面性质，以获得许多可能的药物递送应用。在本文中，我们在实验和硅探索，潜在的方法是用两亲的共聚物涂上药物纳米颗粒的潜在方法。用不同MPEG长度（M-W 350,550,750和2000）的单羟甲氧基聚乙二醇 - 聚己内酯（MPEG-B-PCL）二嵌段共聚物，用于涂覆不同水平的胶体稳定性，涂覆吲哚美辛纳米粒子的表面。通过流动纳米沉淀方法实现聚合物涂层，该方法展示了出色的分批再现性，并导致具有高药物载量的纳米颗粒（高达78％）。同时，为了理解这种改进的纳米折叠方法在原子水平，使用Gromos53A6 Forcefield参数并行进行大规模的全原子分子动力学模拟。观察到，MPEG-B-PCL链与丙酮分子协同作用以溶解吲哚美辛纳米粒子，同时除了除去丙酮分子（模拟有机溶剂的蒸发）之后，形成聚合物 - 药物纳米粒子（收率99％ ）。这项工作可以促进更有效的方法，用于制备涂有两亲聚合物的疏水药的纳米颗粒的方法。因此，来自药物封装实验的数据的MD模拟的原子洞察力因此导致治疗纳米颗粒的纳米型逐渐设计方法。

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