https://doi.org/10.1140/epje/s10189-022-00257-4
Regular Article - Living Systems
Investigation of human β-defensins 1, 2 and 3 in human saliva by molecular dynamics
1
Faculty of Engineering, University of Turkish Aeronautical Association, 06790, Ankara, Turkey
2
Faculty of Dentistry, Adıyaman University, 02000, Adıyaman, Turkey
Received:
14
July
2022
Accepted:
13
December
2022
Published online:
21
December
2022
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.
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