Computational Study of DNA-Cross-Linked Hydrogel Formation for Drug Delivery Applications
Computational Study of DNA-Cross-Linked Hydrogel Formation for Drug Delivery Applications
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DOI：
10.1021/acs.macromol.8b01505
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发表时间：
2018-11
期刊：
影响因子：
5.5
通讯作者：
K. Wang;Tania Betancourt;C. Hall
中科院分区：
文献类型：
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作者：
K. Wang;Tania Betancourt;C. Hall
我们展示了不连续分子动力学 (DMD) 模拟的结果，旨在了解 DNA 介导的水凝胶的形成并评估其载药能力。在所有末端用寡核苷酸共价功能化的四臂和六臂的聚乙二醇(PEG)前体通过单个寡核苷酸交联，该寡核苷酸的序列与缀合到前体的寡核苷酸互补。我们表明，具有大分子量和多臂的前体有利于形成三维渗透网络。对渗透网络的分析表明，随着前体浓度、臂数和分子量的增加，孔径分布变得更窄。确定了孔喉直径，即可以穿过水凝胶网络而不被捕获的最大分子的尺寸。渗透网络减缓了孔内分子的运动。大于孔喉直径的分子...
We present the results of discontinuous molecular dynamics (DMD) simulations aimed at understanding the formation of DNA-mediated hydrogels and assessing their drug loading ability. Poly(ethylene glycol) (PEG) precursors of four and six arms that are covalently functionalized on all ends with oligonucleotides are cross-linked by a single oligonucleotide whose sequence is complementary to the oligonucleotide conjugated to the precursor. We show that the precursors with large molecular weight and many arms are advantageous in forming a three-dimensional percolated network. Analysis of the percolated networks shows that the pore diameter distribution becomes narrower as the precursor concentration, the number of arms, and the molecular weight increase. The pore throat diameter, the size of the largest molecule that can travel through the hydrogel networks without being trapped, is determined. The percolated network slows the movement of molecules inside the pores. Molecules larger than the pore throat diamet...