Investigation of human β-defensins 1, 2 and 3 in human saliva by molecular dynamics.
Journal
The European physical journal. E, Soft matter
ISSN: 1292-895X
Titre abrégé: Eur Phys J E Soft Matter
Pays: France
ID NLM: 101126530
Informations de publication
Date de publication:
21 Dec 2022
21 Dec 2022
Historique:
received:
14
07
2022
accepted:
13
12
2022
entrez:
21
12
2022
pubmed:
22
12
2022
medline:
24
12
2022
Statut:
epublish
Résumé
Human β-defensins present in saliva have a broad spectrum of antimicrobial activities that work against infections in oral cavity. To provide a better understanding of these molecules' properties and functions at the molecular level, we have investigated and compared the important structural properties of human β-defensin-1, -2 and -3 using molecular dynamics simulations. Our results have shown that human β-defensin-3 has a more flexible structure in water than the other two because of its high hydrophilicity, low β-sheet content and high repulsive forces between its charged residues. Moreover, we found that the location of the salt bridges is important in protein's stability in water. Molecular dynamics simulations of human β-defensins 1, 2 and 3 revealed that the hbd-3 is more flexible in water than hbd-1 and hbd-2.
Identifiants
pubmed: 36542178
doi: 10.1140/epje/s10189-022-00257-4
pii: 10.1140/epje/s10189-022-00257-4
doi:
Substances chimiques
beta-Defensins
0
Defensins
0
Water
059QF0KO0R
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
100Informations de copyright
© 2022. The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature.
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