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Simulation-Guided Molecular Modeling of Nisin and Lipid II Assembly and Membrane Pore Formation
Hugo A Perez1, Zhe Wang1, Bernard S Gerstman1,2
1Department of Physics, Florida International University, Miami, Florida 33199, United States.
Journal of Chemical Information and Modeling
|October 7, 2024
Summary
Nisin, an antibiotic peptide, forms pores in bacterial membranes. This study reveals nisin monomers dimerize and oligomerize, using Lipid II for stability, to create these transmembrane channels.
Area of Science:
- Biochemistry
- Microbiology
- Biophysics
Background:
- Nisin is a lantibiotic peptide effective against multidrug-resistant bacteria.
- Nisin disrupts bacteria via Lipid II trafficking and transmembrane pore formation.
- The precise assembly mechanism of nisin and Lipid II into pore structures remains unknown.
Purpose of the Study:
- To investigate nisin-nisin and nisin-Lipid II associations in a membrane environment.
- To elucidate the self-assembly process of nisin monomers and their oligomerization into transmembrane channels.
Main Methods:
- An MD-guided modeling approach was employed.
- Extensive microsecond-time scale all-atom MD simulations were performed in a POPE:POPG lipid bilayer.
Main Results:
- Nisin monomers were observed to dimerize through β-sheet formation.
- Nisin dimers further oligomerize to form stable transmembrane channels.
- Lipid II acts as a dimer interface, enhancing the stability of nisin dimers.
Conclusions:
- This study clarifies the self-assembly of nisin monomers within bacterial membranes.
- Lipid II plays a crucial role in the structural integrity of nisin oligomeric pore structures.
- Findings offer insights into nisin's mechanism of action against bacteria.
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