Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study.
bio-polymers
chitosan
collagen
hyaluronic acid
intermolecular interactions
molecular docking
Journal
Materials (Basel, Switzerland)
ISSN: 1996-1944
Titre abrégé: Materials (Basel)
Pays: Switzerland
ID NLM: 101555929
Informations de publication
Date de publication:
08 Jan 2022
08 Jan 2022
Historique:
received:
08
12
2021
revised:
05
01
2022
accepted:
06
01
2022
entrez:
21
1
2022
pubmed:
22
1
2022
medline:
22
1
2022
Statut:
epublish
Résumé
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 (R
Identifiants
pubmed: 35057179
pii: ma15020463
doi: 10.3390/ma15020463
pmc: PMC8781747
pii:
doi:
Types de publication
Journal Article
Langues
eng
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