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<p>This study explores the impact of functionalization strategies on single-walled carbon nanotubes (SWCNTs) for drug delivery applications. It focuses on polyethylene glycol (PEG) and PEG-poly (maleic anhydride-alt-1-octadecene) (PEG-PMHC18) functionalized systems, comparing covalent and non-covalent approaches. The choice of functionalization method significantly influences molecular interactions and drug encapsulation behavior. Molecular dynamic (MD) simulations were conducted to evaluate the stability, drug encapsulation efficiency, and molecular mobility of functionalized SWCNTs. Covalent and non-covalent functionalization strategies using PEG and PEG-PMHC18 were analyzed to assess their effects on drug binding. Covalent functionalization provided strong and stable drug binding, ensuring controlled release, but limited molecular flexibility. PEG-PMHC18 covalent functionalization demonstrated enhanced stability due to increased steric interactions. In contrast, non-covalent functionalization offered greater flexibility, facilitating higher drug mobility and faster release. However, it exhibited weaker initial binding, leading to potential instability. The results also revealed that the type of functionalization and PEG chain length influence drug mobility, with non-covalent systems enabling more movement along the nanotube axis, while covalent systems restricted mobility for sustained release. The findings highlight that covalent functionalization is ideal for prolonged drug release, while non-covalent systems are better suited for rapid delivery. Optimizing these approaches can enhance drug carrier performance, balancing stability, mobility, and release characteristics for various therapeutic needs.</p>

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Functionalization of single-walled carbon nanotube for enhancing encapsulation behavior of carbazochrome drug: a molecular dynamic study

  • 期刊论文

  • 发表日期：

    2025年5月23日

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  • Samra Junaid,
  • Syed Hassan Sarwar,
  • Syed Faraz Jawed

摘要

This study explores the impact of functionalization strategies on single-walled carbon nanotubes (SWCNTs) for drug delivery applications. It focuses on polyethylene glycol (PEG) and PEG-poly (maleic anhydride-alt-1-octadecene) (PEG-PMHC18) functionalized systems, comparing covalent and non-covalent approaches. The choice of functionalization method significantly influences molecular interactions and drug encapsulation behavior. Molecular dynamic (MD) simulations were conducted to evaluate the stability, drug encapsulation efficiency, and molecular mobility of functionalized SWCNTs. Covalent and non-covalent functionalization strategies using PEG and PEG-PMHC18 were analyzed to assess their effects on drug binding. Covalent functionalization provided strong and stable drug binding, ensuring controlled release, but limited molecular flexibility. PEG-PMHC18 covalent functionalization demonstrated enhanced stability due to increased steric interactions. In contrast, non-covalent functionalization offered greater flexibility, facilitating higher drug mobility and faster release. However, it exhibited weaker initial binding, leading to potential instability. The results also revealed that the type of functionalization and PEG chain length influence drug mobility, with non-covalent systems enabling more movement along the nanotube axis, while covalent systems restricted mobility for sustained release. The findings highlight that covalent functionalization is ideal for prolonged drug release, while non-covalent systems are better suited for rapid delivery. Optimizing these approaches can enhance drug carrier performance, balancing stability, mobility, and release characteristics for various therapeutic needs.