Characterizing the Interactions of Cell-Membrane-Disrupting Peptides with Lipid-Functionalized Single-Walled Carbon Nanotubes.
Characterizing the Interactions of Cell-Membrane-Disrupting Peptides with Lipid-Functionalized Single-Walled Carbon Nanotubes.
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表征细胞膜破坏肽与脂质功能化单壁碳纳米管的相互作用。
DOI：
10.1021/acsami.3c01217
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发表时间：
2023
影响因子：
9.5
通讯作者：
Vuković,Lela
中科院分区：
文献类型：
--
作者：
Yadav,Anju;Kelich,Payam;Kallmyer,Nathaniel;Reuel,NigelF;Vuković,Lela
脂质功能化单壁碳纳米管（SWNT）因其在广泛的生物医学应用中的潜在用途而引起了人们的极大兴趣。在这项工作中，我们使用分子动力学模拟研究了磷脂酰胆碱（POPC）电晕相包围的单壁碳纳米管的平衡特性及其与三种细胞膜破坏肽（粘菌素、TAT 肽和克罗他胺衍生肽）的相互作用。我们的结果表明，SWNT 有利于 POPC 冠内的不对称定位，因此被冠最薄部分覆盖的 SWNT 一侧与 POPC 和水的带电和极性官能团接触。我们还观察到粘菌素和 TAT 深入插入 POPC 冠层，而巴胺衍生肽仅吸附在冠层表面。在单独的模拟中，我们表明，三种检查的肽在与 POPC 双层相互作用时表现出相似的插入和吸附行为，证实了肽诱导的对缀合物和双层中 POPC 的扰动在性质和幅度上是相似的。此外，我们观察到肽诱导的结构扰动与脂质功能化单壁碳纳米管的近红外发射之间的相关性，这表明缀合物的光学信号可以转导脂质冠的形态变化。总的来说，我们的研究结果表明，脂质功能化的单壁碳纳米管可以作为简化的细胞膜模型系统，用于预筛选破坏细胞膜的新型抗菌化合物。
Lipid-functionalized single-walled carbon nanotubes (SWNTs) have garnered significant interest for their potential use in a wide range of biomedical applications. In this work, we used molecular dynamics simulations to study the equilibrium properties of SWNTs surrounded by the phosphatidylcholine (POPC) corona phase and their interactions with three cell membrane disruptor peptides: colistin, TAT peptide, and crotamine-derived peptide. Our results show that SWNTs favor asymmetrical positioning within the POPC corona, so that one side of the SWNT, covered by the thinnest part of the corona, comes in contact with charged and polar functional groups of POPC and water. We also observed that colistin and TAT insert deeply into the POPC corona, while crotamine-derived peptide only adsorbs to the corona surface. In separate simulations, we show that three examined peptides exhibit similar insertion and adsorption behaviors when interacting with POPC bilayers, confirming that peptide-induced perturbations to POPC in conjugates and bilayers are similar in nature and magnitude. Furthermore, we observed correlations between the peptide-induced structural perturbations and the near-infrared emission of the lipid-functionalized SWNTs, which suggest that the optical signal of the conjugates transduces the morphological changes in the lipid corona. Overall, our findings indicate that lipid-functionalized SWNTs could serve as simplified cell membrane model systems for prescreening of new antimicrobial compounds that disrupt cell membranes.
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影响因子：
3.3
作者：
Klauda, Jeffery B.;Venable, Richard M.;Freites, J. Alfredo;O'Connor, Joseph W.;Tobias, Douglas J.;Mondragon-Ramirez, Carlos;Vorobyov, Igor;MacKerell, Alexander D., Jr.;Pastor, Richard W.
通讯作者：
Pastor, Richard W.
影响因子：
4.1
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影响因子：
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作者：
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通讯作者：
E. Loret
影响因子：
2.9
作者：
Humphrey, W;Dalke, A;Schulten, K
通讯作者：
Schulten, K
影响因子：
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作者：
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通讯作者：
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