溶剂极性和氨基酸组成对纳米管稳定性的影响。

IF 2.8 2区 化学 Q3 CHEMISTRY, PHYSICAL
Rimjhim Moral, Sandip Paul
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引用次数: 0

摘要

环肽(CPs)具有自组装成环肽纳米管(cpnt)的能力,在纳米技术中有着广泛的应用。这些纳米管的形成和稳定性受到多种因素的影响。本研究探讨了CPNTs在不同极性溶剂中的稳定性,重点研究了三个特定的肽序列:DK4、WL4和DLKL2。利用分子动力学模拟,通过测定静电、范德华和氢键相互作用来评估溶剂极性和肽组成对CPNTs稳定性的影响。通过MM/GBSA和MM/PBSA方法分析了相邻环肽环之间的结合自由能,发现两亲性肽DLKL2在非极性溶剂中比DK4和WL4表现出更大的稳定性。在DLKL2中引入亮氨酸残基减少了分子内氢键和静电相互作用,促进了更强的肽间主氢键,保持了纳米管的结构完整性。利用相应的时间相关函数计算氢键寿命,表明除了水以外的所有溶剂环境中都存在最长的氢键,这进一步促进了DLKL2纳米管的稳定性。此外,使用椭圆度值分析肽环的圆形变形,突出了溶剂间结构扭曲的程度,DK4由于更强的分子内相互作用而显示出最高的偏差。这些发现为溶剂和肽组成在CPNTs自组装和稳定性中的作用提供了有价值的见解,这对其在纳米技术和生物医学中的潜在应用具有重要意义。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Understanding the Role of Solvent Polarity and Amino Acid Composition of Cyclic Peptides in Nanotube Stability.

Cyclic peptides (CPs) possess the ability to self-assemble into cyclic peptide nanotubes (CPNTs), which find extensive applications in nanotechnology. The formation and stability of these nanotubes are influenced by multiple factors. The present study explores the stability of CPNTs in various solvents with varying polarity, focusing on three specific peptide sequences: DK4, WL4, and DLKL2. Using molecular dynamics simulations, the effect of solvent polarity and peptide composition on the stability of CPNTs is assessed through the determination of electrostatic, van der Waals, and hydrogen-bonding interactions. The binding free energy between adjacent cyclic peptide rings is analyzed via MM/GBSA and MM/PBSA methods, revealing that DLKL2, an amphiphilic peptide, exhibits greater stability than DK4 and WL4 in nonpolar solvents. The introduction of leucine residues in DLKL2 reduces intramolecular hydrogen bonding and electrostatic interactions, promoting stronger interpeptide backbone hydrogen bonds and maintaining the nanotube's structural integrity. Hydrogen bond lifetimes, computed using the corresponding time correlation function, indicate the longest-lasting hydrogen bonds occur in all the solvent environments except water, further contributing to the stability of DLKL2 nanotubes. Additionally, deformation from circularity in the peptide rings, analyzed using ellipticity values, highlights the degree of structural distortion across solvents, with DK4 showing the highest deviation due to stronger intramolecular interactions. These findings offer valuable insights into the roles of solvent and peptide composition in the self-assembly and stability of CPNTs, which have significant implications for their potential applications in nanotechnology and biomedicine.

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来源期刊
CiteScore
5.80
自引率
9.10%
发文量
965
审稿时长
1.6 months
期刊介绍: An essential criterion for acceptance of research articles in the journal is that they provide new physical insight. Please refer to the New Physical Insights virtual issue on what constitutes new physical insight. Manuscripts that are essentially reporting data or applications of data are, in general, not suitable for publication in JPC B.
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