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.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epje/s10189-022-00257-4.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
