Hossain Sheikh I, Gandhi Neha S, Hughes Zak E, Saha Suvash C
School of Mechanical and Mechatronic Engineering, University of Technology Sydney, 81 Broadway, Ultimo, New South Wales 2007, Australia.
School of Chemistry and Physics, Faculty of Science and Centre for Genomics and Personalised Health, Queensland University of Technology, 2 George Street, GP.O. Box 2434, Brisbane, Queensland 4000, Australia.
J Phys Chem B. 2021 Feb 11;125(5):1392-1401. doi: 10.1021/acs.jpcb.0c09518. Epub 2021 Feb 2.
Colloidal nanoparticles, such as gold nanoparticles (AuNPs), are promising materials for the delivery of hydrophilic drugs via the pulmonary route. The inhaled nanoparticle drug carriers primarily deposit in lung alveoli and interact with the alveolar surface known as lung surfactants. Therefore, it is vital to understand the interactions of nanocarriers with the surfactant layer. To understand the interactions at the molecular level, here we simulated model lung surfactant monolayers with phospholipid (PL)-wrapped AuNPs at the vacuum-water interface using coarse-grained molecular dynamics simulations. The PL-wrapped AuNPs quickly adsorbed into the surfactant layer, altered the structural properties of the monolayer, and at high concentrations initiated the compressed monolayer to collapse/buckle. Among the surfactant monolayer lipid components, cholesterol adsorbed to the AuNPs preferentially over PL species. The position of the adsorbed PL-AuNPs within the monolayer, and subsequent monolayer perturbation, vary depending on the monolayer phase, monolayer composition, and species of PL used as a ligand. Information provided by these molecular dynamic simulations helps to rationalize why some colloidal nanoparticles work better as nanocarriers than others and aid the design of new ones, to avoid biological toxicity and improve efficacy for pulmonary drug delivery.
胶体纳米颗粒，如金纳米颗粒（AuNPs），是通过肺部途径递送亲水性药物的有前途的材料。吸入的纳米颗粒药物载体主要沉积在肺泡中，并与称为肺表面活性剂的肺泡表面相互作用。因此，了解纳米载体与表面活性剂层的相互作用至关重要。为了在分子水平上理解这些相互作用，我们在这里使用粗粒度分子动力学模拟，在真空-水界面模拟了磷脂（PL）包裹的AuNPs与模型肺表面活性剂单层的相互作用。PL包裹的AuNPs迅速吸附到表面活性剂层中，改变了单层的结构性质，并且在高浓度下促使压缩的单层塌陷/弯曲。在表面活性剂单层脂质成分中，胆固醇比PL物种更优先吸附到AuNPs上。吸附的PL-AuNPs在单层中的位置以及随后的单层扰动，取决于单层相、单层组成以及用作配体的PL物种。这些分子动力学模拟提供的信息有助于解释为什么一些胶体纳米颗粒作为纳米载体比其他纳米颗粒表现更好，并有助于设计新的纳米颗粒，以避免生物毒性并提高肺部药物递送的疗效。
