Effect of Nanohydroxyapatite on Silk Fibroin-Chitosan Interactions. Molecular Dynamics Study DOI Open Access
Maciej Przybyłek, Anna Tuwalska, Damian Ledziński

и другие.

Опубликована: Апрель 3, 2024

Fibroin-chitosan composites, especially those containing nanohydroxyapatite, show potential for bone tissue regeneration. The physicochemical properties of these biocomposites depend on the compatibility between their components. In this study, intermolecular interactions fibroin and chitosan were analyzed using a molecular dynamics approach. Two types systems investigated: one acetic acid other calcium (Ca²⁺) hydrogen phosphate (HPO₄²⁻) ions mimicking hydroxyapatite conditions. After obtaining optimal equilibrium structures, distributions several including bonds, ionic contacts, hydrophobic contacts along with structural energetical features examined. calculated binding energy values fibroin-chitosan complexes confirm remarkable stability. high affinity can be explained by formation dense network considered biopolymers. These found to primarily bonds involving ALA, ARG, ASN, ASP, GLN, GLU, GLY, LEU, PRO, SER, THR, TYR, VAL residues. As it was established, complexation maintains β-sheet conformation peptide. β-Sheet fragments in are involved significant amount chitosan.

Язык: Английский

Effect of Nanohydroxyapatite on Silk Fibroin-Chitosan Interactions. Molecular Dynamics Study DOI Open Access
Maciej Przybyłek, Anna Tuwalska, Damian Ledziński

и другие.

Опубликована: Апрель 3, 2024

Fibroin-chitosan composites, especially those containing nanohydroxyapatite, show potential for bone tissue regeneration. The physicochemical properties of these biocomposites depend on the compatibility between their components. In this study, intermolecular interactions fibroin and chitosan were analyzed using a molecular dynamics approach. Two types systems investigated: one acetic acid other calcium (Ca²⁺) hydrogen phosphate (HPO₄²⁻) ions mimicking hydroxyapatite conditions. After obtaining optimal equilibrium structures, distributions several including bonds, ionic contacts, hydrophobic contacts along with structural energetical features examined. calculated binding energy values fibroin-chitosan complexes confirm remarkable stability. high affinity can be explained by formation dense network considered biopolymers. These found to primarily bonds involving ALA, ARG, ASN, ASP, GLN, GLU, GLY, LEU, PRO, SER, THR, TYR, VAL residues. As it was established, complexation maintains β-sheet conformation peptide. β-Sheet fragments in are involved significant amount chitosan.

Язык: Английский

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