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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study.

ABSTRACT: The ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of deacetylation degree on the chitosan affinity to type III collagen. The computational procedure employed docking and geometry optimizations of different chitosan structures characterized by randomly distributed deacetylated groups. The eight different degrees of deacetylation from 12.5% to 100% were taken into account. We found an increasing linear trend (R2 = 0.97) between deacetylation degree and the collagen-chitosan interaction energy. This can be explained by replacing weak hydrophobic contacts with more stable hydrogen bonds involving amino groups in N-deacetylated chitosan moieties. In this study, the properties of chitosan were compared with hyaluronic acid, which is a natural component of synovial fluid and cartilage. As we found, when the degree of deacetylation of chitosan was greater than 0.4, it exhibited a higher affinity for collagen than in the case of hyaluronic acid.

SUBMITTER: Beldowski P

PROVIDER: S-EPMC8781747 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature

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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study.

Bełdowski Piotr P Przybyłek Maciej M Sionkowska Alina A Cysewski Piotr P Gadomska Magdalena M Musiał Katarzyna K Gadomski Adam A

Materials (Basel, Switzerland) 20220108 2

The ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of deacetylation degree on the chitosan affinity to type III collagen. Th ...[more]

PMID: 35057179

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Project description:Tissue engineering approaches for articular cartilage (AC) repair using collagen type I (Coll)-based hydrogels are limited by their low collagen fibril density (CFD; <0.5 wt%) and their poor capacity to support chondrocyte differentiation. Chitosan (CTS) is a well-characterized polysaccharide that mimics the glycosaminoglycans (GAGs) present in native AC extracellular matrix and exhibits chondroprotective properties. Here dense Coll/CTS hydrogel discs (16 mm diameter, 140-250 μm thickness) with CFD (∼6 wt%) approaching that of AC were developed to investigate the effect of CTS content on the growth and differentiation of three-dimensionally seeded RCJ3.1C5.18 chondroprogenitor cells. Compared to dense Coll alone, cells seeded within Coll/CTS showed increased viability and metabolic activity, as well as a decrease in cell-mediated gel contraction. Immunohistochemistry for collagen type II, in combination with Safranin O staining and GAG quantification, indicated greater chondroprogenitor differentiation within Coll/CTS, compared to cells seeded within Coll alone. The complex interplay between scaffold geometry, microstructure, composition, mechanical properties and cell function was further evaluated by rolling dense planar sheets to prepare cylindrically shaped constructs having clinically relevant diameters (3-5 mm diameter, 9 mm height). The compressive modulus of the cylindrically shaped constructs decreased significantly after 7 days in culture, and remained unchanged up to 21 days for each scaffold composition. Unlike Coll, cells seeded within Coll/CTS showed greater viability along the entire radial extent of the cylindrical rolls and increased GAG production at each time point. While GAG content decreased over time and reduced cell viability was observed within the core region of all cylindrical rolls, the incorporation of CTS diminished both these effects. In summary, these findings provide insight into the challenges involved when scaling up scaffolds designed and optimised in vitro for tissue repair.

Dataset Information

Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study.

Publications

Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study.

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