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- Title
Investigation of human β-defensins 1, 2 and 3 in human saliva by molecular dynamics.
- Authors
Deniz Tekin, E.; Calisir, Metin
- Abstract
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.
- Subjects
DEFENSINS; MOLECULAR dynamics; SALIVA; PROTEIN stability; FLEXIBLE structures
- Publication
European Physical Journal E -- Soft Matter, 2022, Vol 45, Issue 12, p1
- ISSN
1292-8941
- Publication type
Article
- DOI
10.1140/epje/s10189-022-00257-4