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Pavela Olivér
The membrane binding mechanism and oligomerization of the antifungal protein NFAP2 with molecular dynamics simulations

Aug 30 - szerda

10:10 – 10:30

Membránok és membránfehérjék biofizikája

E25

The membrane binding mechanism and oligomerization of the antifungal protein NFAP2 with molecular dynamics simulations

Olivér Pavela1, Tünde Juhász1, László Galgóczy2,3, Tamás Beke-Somfai1

1 Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences

2 Department of Biotechnology, Faculty of Science and Informatics, University of Szeged

3 Institute of Biochemistry, Biological Research Centre, Eötvös Loránd Research Network

Neosartorya fischeri antifungal protein 2 (NFAP2) is a cysteine-rich, cationic protein with potent anti-Candida activity, which was recently identified [1]. Its antifungal activity includes pore formation in the fungal cell membrane. Here we followed up the previous experimental results with Molecular Dynamics (MD) simulations in order to find out more about the antifungal effect and action mechanism of NFAP2. We used simple lipid bilayer composition models as well as more complex membrane models. An important complex membrane model we built aims to mimick fungal cell membranes. We studied the binding affinity of NFAP2 towards 7 membrane models. We determined which amino acids play crucial role in the binding to the membrane. In addition, we have also investigated the dimerization of NFAP2 with MD simulations. Results indicate that there is a crucial loop region which is expected to play a central role in the initial attachment of NFAP2 to the lipid membranes of the target organism.

Acknowledgment

This work was funded by the Ministry of Innovation and Technology of Hungary through the National Research, Development and Innovation Office, financed under the TKP2021-EGA-31, the 2020-1-1-2-PIACI-KFI_2020-00021, 2019-2.1.11-TÉT-2019-00091 and KKP_22 project no. 144180. Support from Eötvös Loránd Research Network, grant no. SA-87/2021 is also acknowledged.

References

[1] R. Kovács, F. Nagy, Z. Tóth, L. Forgács, L. Tóth, Gy. Váradi, G. K. Tóth, K. Vadászi, A. M. Borman, L. Majoros, L. Galgóczy (2021) The Neosartorya fischeri Antifungal Protein 2 (NFAP2): A New Potential Weapon against Multidrug-Resistant Candida auris Biofilms, Int. J. Mol. Sci., 22: 771.