Research Focus Area for Chemical Resource Beneficiation, Laboratory for Analytical Services, North-West University, 11 Hoffman Street, 2531, Potchefstroom, South Africa.
School of Pharmacy, University of Wisconsin-Madison, 777 Highland Avenue, Madison, Wisconsin, 53705, USA.
AAPS PharmSciTech. 2020 Oct 22;21(8):292. doi: 10.1208/s12249-020-01843-5.
Experimental studies have reported the fundamental and applied science aspects of polyelectrolyte (PE) layer-by-layer (LbL) self-assembly. LbL nanocoating is a simple and robust technique that can be used to modify the surface properties of nearly any material. These modifications take place by adsorption of mere nanometers of PE to impart previously absent properties to the nanocoated substrate. Paper manufacturing, drug delivery, and antimicrobial applications have since been developed. LbL self-assembly has become a very lucrative field of research. Computational modeling of LbL nanocoating has received limited attention. PE simulations often require significant computational resources and make computational modeling studies challenging. In this study, atomic-level PE and dexamethasone models are developed and then converted into coarse-grained (CG) models. This modeling study is based on experimental results that were previously reported. The CG models showed the effect of salt concentration and the number of PE layers on the LbL drug nanocapsule. The suitability of the model was evaluated and showed that this model can serve as a predictive tool for an LbL-nanocoated drug delivery system. It is suggested that this model can be used to simulate LbL drug delivery systems before the experimental evaluation of the real systems take place.
实验研究已经报道了聚电解质（PE）层层自组装的基础和应用科学方面。层层纳米涂层是一种简单而强大的技术，可用于修饰几乎任何材料的表面性能。这些修饰是通过吸附仅仅几纳米的 PE 来赋予纳米涂层基底以前不存在的特性。自此，纸张制造、药物输送和抗菌应用得到了发展。层层自组装已经成为一个非常有前途的研究领域。对层层纳米涂层的计算建模受到了有限的关注。PE 模拟通常需要大量的计算资源，这使得计算建模研究具有挑战性。在这项研究中，开发了原子级的 PE 和地塞米松模型，然后将其转化为粗粒（CG）模型。这项建模研究基于之前报道的实验结果。CG 模型显示了盐浓度和 PE 层数对 LbL 药物纳米胶囊的影响。评估了模型的适用性，并表明该模型可以作为 LbL-纳米涂层药物输送系统的预测工具。建议在对实际系统进行实验评估之前，可以使用该模型来模拟 LbL 药物输送系统。
