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Effect of the Protonation Level and Ionic Strength on the Structure of Linear Polyethyleneimine
ACS Omega ( IF 3.7 ) Pub Date : 2019-04-22 00:00:00 , DOI: 10.1021/acsomega.9b00066 Caleb E. Gallops 1 , Chang Yu 1 , Jesse D. Ziebarth 1 , Yongmei Wang 1
ACS Omega ( IF 3.7 ) Pub Date : 2019-04-22 00:00:00 , DOI: 10.1021/acsomega.9b00066 Caleb E. Gallops 1 , Chang Yu 1 , Jesse D. Ziebarth 1 , Yongmei Wang 1
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Polyethylenimine (PEI) is a highly studied vector for nonviral gene delivery, with a high transfection efficiency that has been linked with its pH responsiveness. Atomistic molecular dynamics simulations of a linear 40 mer PEI chain were performed for nine protonation states and various NaCl concentrations to examine how the structure of PEI depends on pH and salt concentration. PEI continuously expands as it transitions from being unprotonated to fully protonated; however, we observe that two different regimes underlie this expansion. Sparsely protonated chains behave as weakly charged polyelectrolytes whose expansion is associated with the reduction of intrachain hydrophobic interactions. In contrast, the expansion of densely protonated chains with increased protonation involves increasing chain stiffness and breaking intrachain hydrogen bonds. The weakly to highly charged transition occurred at ∼40% protonation, suggesting it may occur in endosomal conditions. These results provide a microscopic picture of changes in PEI structure during the gene delivery process.
中文翻译：
质子化水平和离子强度对线性聚乙烯亚胺结构的影响
聚乙烯亚胺（PEI）是用于非病毒基因传递的高度研究的载体，具有高转染效率，并与其pH响应能力有关。对9个质子化态和各种NaCl浓度进行了线性40 mer PEI链的原子分子动力学模拟，以检查PEI的结构如何取决于pH和盐浓度。从无质子化到完全质子化的过程中，PEI不断扩展。但是，我们观察到两种不同的政权是这种扩张的基础。稀疏质子化的链表现为电荷微弱的聚电解质，其膨胀与链内疏水相互作用的减少有关。相反，随着质子化的增加，密集质子化的链的膨胀涉及增加链的刚度和破坏链内氢键。弱到高电荷的转变发生在质子化约40％时，表明它可能发生在内体条件下。这些结果提供了基因传递过程中PEI结构变化的微观图像。
更新日期：2019-04-22
中文翻译：
质子化水平和离子强度对线性聚乙烯亚胺结构的影响
聚乙烯亚胺（PEI）是用于非病毒基因传递的高度研究的载体，具有高转染效率，并与其pH响应能力有关。对9个质子化态和各种NaCl浓度进行了线性40 mer PEI链的原子分子动力学模拟，以检查PEI的结构如何取决于pH和盐浓度。从无质子化到完全质子化的过程中，PEI不断扩展。但是，我们观察到两种不同的政权是这种扩张的基础。稀疏质子化的链表现为电荷微弱的聚电解质，其膨胀与链内疏水相互作用的减少有关。相反，随着质子化的增加，密集质子化的链的膨胀涉及增加链的刚度和破坏链内氢键。弱到高电荷的转变发生在质子化约40％时，表明它可能发生在内体条件下。这些结果提供了基因传递过程中PEI结构变化的微观图像。
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