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Abstract <p>For the first time, coaxial nanofibrous matrices with a core-shell polycaprolactone-collagen (PCL-Col) structure were obtained without the use of plasticizers and thickeners, in which PCL should provide mechanical strength, and Col should provide improved biocompatibility. The obtained matrix does not require additional processing to remove solvents. For the first time, the interaction of the PCL and Col was modeled and quantitatively estimated using the molecular dynamics method. The simulation revealed a stable nature of the physical binding of PCL with Col, which is preserved even at room temperature. It was found that the interaction between the components is due to physical interaction (hydrogen bonds, electrostatic interaction) without the formation of covalent bonds, which ensures the preservation of the native structure and bioactive properties of Col.</p>

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Preparation of Core-Shell Nanofibers and Insights from Molecular Dynamics Simulations for Interaction between Polycaprolactone Core and Collagen Shell

  • 期刊论文

  • 发表日期：

    2026年4月26日

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  • K. Y. Kotyakova,
  • K. G. Gasparyan,
  • Yu. A. Makarets,
  • U. U. Narzulloev,
  • A. I. Ogarkov,
  • L. F. Tomilin,
  • L. A. Varlamova,
  • L. Y. Antipina,
  • D. V. Shtanskii

摘要

Abstract

For the first time, coaxial nanofibrous matrices with a core-shell polycaprolactone-collagen (PCL-Col) structure were obtained without the use of plasticizers and thickeners, in which PCL should provide mechanical strength, and Col should provide improved biocompatibility. The obtained matrix does not require additional processing to remove solvents. For the first time, the interaction of the PCL and Col was modeled and quantitatively estimated using the molecular dynamics method. The simulation revealed a stable nature of the physical binding of PCL with Col, which is preserved even at room temperature. It was found that the interaction between the components is due to physical interaction (hydrogen bonds, electrostatic interaction) without the formation of covalent bonds, which ensures the preservation of the native structure and bioactive properties of Col.