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Release of an Encapsulated Peptide from Carbon Nanotubes Driven by Electric Fields: A Molecular Dynamics Study
ACS Omega ( IF 4.1 ) Pub Date : 2021-10-05 , DOI: 10.1021/acsomega.1c04436 Qu Chen 1 , Lijun Liang 2 , Zhisen Zhang 3 , Qi Wang 4
ACS Omega ( IF 4.1 ) Pub Date : 2021-10-05 , DOI: 10.1021/acsomega.1c04436 Qu Chen 1 , Lijun Liang 2 , Zhisen Zhang 3 , Qi Wang 4
Affiliation
Targeted drug delivery into cells has been of tremendous scientific interest, and carbon nanotubes (CNTs) can be deemed as a promising material for the loading and unloading of drugs. One of the major challenges is the release of drugs from CNTs, which have a great potential well to trap molecules. By performing molecular dynamics simulations, this work attempts to study the releasing process of encapsulated protein/peptide molecules from CNTs in the presence of uniform electric fields. Zadaxin serves as a model for protein/peptide drugs. External electric fields can assist the peptide in overcoming the potential well during its release. It is found that successful release of the peptide depends on the pore width, the pore length, and the net charges on the peptide. The peptide is less likely to be released either from CNTs with a smaller pore diameter due to a deeper potential well of the tubes or from CNTs with a longer pore length due to a broader and deeper potential well. Peptides with more net charges are ideal for the releasing process driven by electric fields. This work can provide insights into the design of an optimal tube size for effective release of a given protein/peptide.
中文翻译:
电场驱动的碳纳米管中包封肽的释放:分子动力学研究
将药物靶向输送到细胞中已经引起了巨大的科学兴趣,碳纳米管 (CNT) 被认为是一种很有前途的药物装载和卸载材料。主要挑战之一是从碳纳米管释放药物,碳纳米管有很大的潜力可以捕获分子。通过进行分子动力学模拟,这项工作试图研究在均匀电场存在下封装的蛋白质/肽分子从碳纳米管中释放的过程。Zadaxin 作为蛋白质/肽类药物的模型。外部电场可以帮助肽在其释放过程中克服势阱。发现肽的成功释放取决于孔宽、孔长和肽上的净电荷。肽不太可能从管子的更深的势阱导致的具有较小孔径的 CNT 或由于更宽和更深的势阱而从具有更长孔径的 CNT 释放。具有更多净电荷的肽是电场驱动的释放过程的理想选择。这项工作可以深入了解最佳管尺寸的设计,以有效释放给定的蛋白质/肽。
更新日期:2021-10-19
中文翻译:
电场驱动的碳纳米管中包封肽的释放:分子动力学研究
将药物靶向输送到细胞中已经引起了巨大的科学兴趣,碳纳米管 (CNT) 被认为是一种很有前途的药物装载和卸载材料。主要挑战之一是从碳纳米管释放药物,碳纳米管有很大的潜力可以捕获分子。通过进行分子动力学模拟,这项工作试图研究在均匀电场存在下封装的蛋白质/肽分子从碳纳米管中释放的过程。Zadaxin 作为蛋白质/肽类药物的模型。外部电场可以帮助肽在其释放过程中克服势阱。发现肽的成功释放取决于孔宽、孔长和肽上的净电荷。肽不太可能从管子的更深的势阱导致的具有较小孔径的 CNT 或由于更宽和更深的势阱而从具有更长孔径的 CNT 释放。具有更多净电荷的肽是电场驱动的释放过程的理想选择。这项工作可以深入了解最佳管尺寸的设计,以有效释放给定的蛋白质/肽。