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Investigation of human β-defensins 1, 2 and 3 in human saliva by molecular dynamics

  • Regular Article - Living Systems
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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.

Graphical Abstract

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.

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Acknowledgements

The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). We would like to thank Dr. E. S. Tasci for useful discussions.

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Authors and Affiliations

  1. Faculty of Engineering, University of Turkish Aeronautical Association, 06790, Ankara, Turkey

    E. Deniz Tekin

  2. Faculty of Dentistry, Adıyaman University, 02000, Adıyaman, Turkey

    Metin Calisir

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  1. E. Deniz Tekin
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  2. Metin Calisir
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Computer simulations were carried out by EDT. Relevance with dentistry was written and provided by MC.

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Correspondence to E. Deniz Tekin.

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Deniz Tekin, E., Calisir, M. Investigation of human β-defensins 1, 2 and 3 in human saliva by molecular dynamics. Eur. Phys. J. E 45, 100 (2022). https://doi.org/10.1140/epje/s10189-022-00257-4

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