Molecular insights into functionalized carbon nanotubes for the adsorption of therapeutic peptides

Results in Materials Pub Date : 2025-04-14 DOI:10.1016/j.rinma.2025.100704

Fatemeh Talaei, Farzaneh Farzad, Asma Yaghobi

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Abstract

Peptides are considered effective therapeutic agents in medicine, but it is crucial to understand how to use and apply them properly. Carbon nanotubes (CNT), due to their exceptional properties, can serve as effective carriers for peptides. The current research examines the adsorption behavior of peptides EGAGAGAE (EGA), GGGGGGGG (GGG), RGAGAGAR (RGA), and TSHMSNT (TSH) on the surface of pristine and functionalized carbon nanotubes using molecular dynamics (MD) simulation. The calculation results show that all four peptides can be well adsorbed on the CNT surface. With the functionalization of CNT, the amount of interactions between peptides and the substrate increases, and peptides show considerable interaction with the functional group. Evaluation of the calculated adsorption energies, ranging from −103 to −264 kJ/mol, suggests that Lennard-Jones interactions play a significant role in the adsorption process. In addition, the assessment of various parameters showed that RGA and TSH peptides adsorb on the CNT surface better than the other two peptides.

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吸附治疗肽的功能化碳纳米管的分子见解

多肽被认为是医学上有效的治疗药物，但了解如何正确使用和应用多肽是至关重要的。碳纳米管（CNT）由于其特殊的性质，可以作为多肽的有效载体。本研究利用分子动力学（MD）模拟研究了肽EGAGAGAE （EGA）、GGGGGGGG （GGG）、RGAGAGAR （RGA）和TSHMSNT （TSH）在原始和功能化碳纳米管表面的吸附行为。计算结果表明，这四种多肽都能很好地吸附在碳纳米管表面。随着碳纳米管的功能化，多肽与底物之间的相互作用增加，多肽与官能团表现出相当大的相互作用。计算得到的吸附能范围为- 103 ~ - 264 kJ/mol，表明Lennard-Jones相互作用在吸附过程中起重要作用。此外，各种参数的评估表明，RGA和TSH肽在碳纳米管表面的吸附效果优于其他两种肽。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Results in Materials

CiteScore

5.30

自引率

0.00%

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