Computational-Based Design of Hydrogels with Predictable Mesh Properties,ACS Biomaterials Science & Engineering

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Computational-Based Design of Hydrogels with Predictable Mesh Properties
ACS Biomaterials Science & Engineering ( IF 5.4 ) Pub Date : 2020-01-03 , DOI: 10.1021/acsbiomaterials.9b01520
Kevin T. Campbell ₁ , Kajetan Wysoczynski ₁ , Dustin J. Hadley ₁ , Eduardo A. Silva ₁

Affiliation

Hydrogel systems are an appealing class of therapeutic delivery vehicles, though it can be challenging to design hydrogels that maintain the desired spatiotemporal presentation of therapeutic cargo. In this work, we propose a different approach in which computational tools are developed that creates a theoretical representation of the hydrogel polymer network to design hydrogels with predefined mesh properties critical for controlling therapeutic delivery. We postulated and confirmed that the computational model could incorporate properties of alginate polymers, including polymer content, monomer composition, and polymer chain radius, to accurately predict cross-link density and mesh size for a wide range of alginate hydrogels. Additionally, the simulations provided a robust strategy to determine the mesh size distribution and identified properties to control the mesh size of alginate hydrogels. Furthermore, the model was validated for additional hydrogel systems and provided a high degree of correlation (R² > 0.95) to the mesh sizes determined for both fibrin and poly(ethylene glycol) (PEG) hydrogels. Finally, a full factorial and Box–Behnken design of experiments (DOE) approach utilized in combination with the computational model predicted that the mesh size of hydrogels could be varied from approximately 5 nm to 5 μm through controlling properties of the polymer network. Overall, this computational model of the hydrogel polymer network provides a rapid and accessible strategy to predict hydrogel mesh properties and ultimately design hydrogel systems with desired mesh properties for potential therapeutic applications.

中文翻译：

具有可预测网格特性的水凝胶的基于计算的设计

水凝胶系统是一类颇具吸引力的治疗性运输工具，尽管设计维持所需治疗药物时空表现的水凝胶可能具有挑战性。在这项工作中，我们提出了一种不同的方法，其中开发了计算工具，该工具创建了水凝胶聚合物网络的理论表示，以设计具有预定义网状性质的水凝胶，这对于控制治疗的递送至关重要。我们推测并确认该计算模型可以纳入藻酸盐聚合物的属性，包括聚合物含量，单体组成和聚合物链半径，以准确预测各种藻酸盐水凝胶的交联密度和筛孔尺寸。此外，模拟提供了确定网格尺寸分布的可靠策略，并确定了控制藻酸盐水凝胶网格尺寸的特性。此外，该模型已针对其他水凝胶系统进行了验证，并提供了高度相关性（R ² > 0.95）至测定的纤维蛋白和聚（乙二醇）（PEG）水凝胶的筛孔尺寸。最后，与计算模型结合使用的全因子和Box-Behnken实验设计方法（DOE）预测，通过控制聚合物网络的性质，水凝胶的筛孔尺寸可在约5 nm至5μm之间变化。总的来说，这种水凝胶聚合物网络的计算模型提供了一种快速且可访问的策略来预测水凝胶的网孔性能，并最终为潜在的治疗应用设计具有所需网孔性能的水凝胶系统。

更新日期：2020-01-04

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