Simulating the dynamic structure of polysaccharide nanoparticles for drug attachment and delivery

模拟用于药物附着和递送的多糖纳米颗粒的动态结构

• 批准号: 486399-2015
• 负责人: deHaan, Hendrick
• 金额: $ 1.82万
• 依托单位: University of Ontario Institute of Technology
• 依托单位国家: 加拿大
• 项目类别: Engage Grants Program
• 财政年份: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=585574
• 关键词: Simulating; dynamic; structure; polysaccharide; nanoparticles

Nano-materials offer enormous potential for a wide variety of commercial applications. However, two major factors have restricted the adoption of conventional nanotechnology: the high cost of making synthetic nanomaterials and the toxic nature of synthetic nanoparticles. Mirexus has solved these problems by developing a new nano-material that is extracted from corn, is low-cost and is completely safe and edible. Mirexus platform material Phytospherix is a natural biopolymer that can be isolated in the form of uniform-sized nanoparticles, which have many unique and desirable properties including water retention, film formation, high loading fraction in water, and the ability to stabilize other bioactive ingredients against thermal and UV degradation. Our research will investigate the dynamic structure of Phytospherix nanoparticles in water, in order to use them as a vehicle to carry and deliver smaller bio-active molecules such as drugs and vitamins. We will use molecular dynamics simulations to determine the density and pore size at both the core and surface of the nanoparticles, as well as the hydration structure at the surface, in order to understand the ability of various small molecules to enter and be held by Phytospherix. We will also use coarse-grained simulation methods to understand how nanoparticles interact with each other and various surfaces, to simulate their behaviour as delivery vehicles.

纳米材料为各种商业应用提供了巨大的潜力。然而，有两个主要的 限制采用传统纳米技术的因素包括：合成纳米材料的高昂成本和合成纳米颗粒的有毒性质。Mirexus通过开发一种从玉米中提取的新型纳米材料解决了这些问题，这种材料成本低，完全安全且可食用。Mirexus平台材料植球体是一种天然的生物聚合物，可以以大小均匀的纳米颗粒的形式分离出来，具有许多独特和理想的特性，包括保水、成膜、在水中的高负载率以及稳定其他生物活性成分以防热和紫外线降解的能力。我们的研究将研究植球藻纳米颗粒在水中的动态结构，以便将其用作携带和输送药物和维生素等较小生物活性分子的载体。我们将使用分子动力学模拟来确定纳米粒子核心和表面的密度和孔大小， 以及表面的水合结构，以了解各种小分子进入藻类并被藻类持有的能力。我们还将使用粗粒度模拟方法来了解纳米颗粒如何相互作用以及如何与各种表面相互作用，以模拟它们作为运载工具的行为。