Molecular dynamics simulation of non-covalent single-walled carbon nanotube functionalization with surfactant peptides
Molecular dynamics simulation of non-covalent single-walled carbon nanotube functionalization with surfactant peptides
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DOI：
10.1016/j.jmgm.2016.01.003
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发表时间：
2016-03-01
影响因子：
2.9
通讯作者：
Azamat, Jafar
中科院分区：
文献类型：
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作者：
Barzegar, Abolfazl;Mansouri, Alireza;Azamat, Jafar
非共价功能化单壁碳纳米管(SWCNTs)具有更好的溶解性和生物相容性，可以成功地将药物、DNA、RNA和蛋白质转移到靶细胞。通过分子对接和全原子尺度的分子动力学模拟等理论研究，研究了四种新型表面活性多肽对碳纳米管非共价功能化的疏水性和芳香性相互作用。结果表明，所设计的多肽与SWCNT具有结合亲和力，在MD模拟时间内相互作用不变，甚至可以通过增加色氨酸残基的数量来提高亲和力。多肽的芳香族含量对其在单壁碳纳米管壁上的吸附起着重要作用。结果表明，色氨酸的芳香环与SWCNTs的pi电子之间的pi-pi堆积作用比疏水作用更有利于碳纳米管的分散；然而，SWCNTs在光滑的表面具有很强的疏水性。成功地利用多肽的芳香族含量形成了SWCNT/多肽复合体，为未来的纳米生物医学应用提供了新的多肽设计策略。(C)2016 Elsevier Inc.保留所有权利。
Non-covalent functionalized single-walled carbon nanotubes (SWCNTs) with improved solubility and biocompatibility can successfully transfer drugs, DNA, RNA, and proteins into the target cells. Theoretical studies such as molecular docking and molecular dynamics simulations in fully atomistic scale were used to investigate the hydrophobic and aromatic pi-pi-stacking interaction of designing four novel surfactant peptides for non-covalent functionalization of SWCNTs. The results indicated that the designed peptides have binding affinity towards SWCNT with constant interactions during MD simulation times, and it can even be improved by increasing the number of tryptophan residues. The aromatic content of the peptides plays a significant role in their adsorption in SWCNT wall. The data suggest that pi-pi stacking interaction between the aromatic rings of tryptophan and pi electrons of SWCNTs is more important than hydrophobic effects for dispersing carbon nanotubes; nevertheless SWCNTs are strongly hydrophobic in front of smooth surfaces. The usage of aromatic content of peptides for forming SWCNT/peptide complex was proved successfully, providing new insight into peptide design strategies for future nano-biomedical applications. (C) 2016 Elsevier Inc. All rights reserved.