Abstract
The study of interactions between biomolecules and carbon nanotubes (CNTs) is of great importance in CNT-based drug delivery systems and biomedical devices. In this work, the transport of polyarginine (R8) peptide through CNTs under an external electric field was investigated via all-atom molecular dynamics (AAMD) simulation. It was found that the electric field can assist the R8 peptide to overcome the resistance and make the transport smooth. Moreover, the efficiency of transport was improved with the increasing intensity of the electric field in a suitable range. In addition, we also investigated the effects of different types of CNTs on the transport of the R8 peptide and found that the single-walled carbon nanotube (SWCNT) was more suitable for transporting the R8 peptide than the double-walled carbon nanotube (DWCNT) due to its lower energy barrier to the R8 peptide. All these findings shed light on the role of the electric field on the transport of the R8 peptide through CNTs and also gave some valuable insights into the effects of CNT types on the transport process of the peptide.
Highlights
The cell-penetrating peptides (CPPs) have been widely studied as a drug carrier due to their advantages of high transport efficiency, low cytotoxicity, and ease of molecular design.[1]
Free energy pro les The free energy pro les of the R8-carbon nanotubes (CNTs) system were analyzed to understand the difference of R8 peptide transporting through the two types of CNTs, for the ability of R8 peptide transporting through the CNTs mainly depends on the level of the energy barrier
This phenomenon could be explained by the potential mean force (PMF) pro le, when the R8 peptide moved close to the entrance of the CNTs, a high energy barrier existed to hinder the transport
Summary
The cell-penetrating peptides (CPPs) have been widely studied as a drug carrier due to their advantages of high transport efficiency, low cytotoxicity, and ease of molecular design.[1] Several CPP-based treatments have already entered clinical trials.[2,3,4] Among these CPPs, the R8 peptide has recently attracted signi cant attention as a drug carrier because of its ability to cross cell membranes alone or with cargo.[5,6]. CNTs have caught the eyes of researchers in various elds for their intrinsic structure[7] and desirable properties.[8] The open-ended CNT has a hollow cylindrical structure and consists of rolled graphite sheets with carbon atoms as a backbone. Due to the ability to encapsulate different kinds of molecules, CNTs have been proven as one of the excellent transport candidates for encapsulating and delivering many molecules. Numerous applications of CNTs have been reported in physical, biotechnological, and biomedical elds, such as hydrogen storage,[12,13,14] desalination,[15] fullerenes encapsulation[16,17] biosensors,[18,19] bio-catalysts,[20] and biomedical devices.[21,22]
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