Selectivity and Mechanism of Fengycin, an Antimicrobial Lipopeptide, from Molecular Dynamics

Fengycin is a cyclic lipopeptide used as an agricultural fungicide. It is synthesized by Bacillus subtilis as an immune response against fungal infection and functions by damaging the target’s cell membrane. Previous molecular dynamics simulations and experiments have led to the hypothesis that the...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2018-03, Vol.122 (8), p.2219-2226
Main Authors: Sur, Sreyoshi, Romo, Tod D, Grossfield, Alan
Format: Article
Language:English
Subjects:
Bacillus subtilis - chemistry
Bacillus subtilis - metabolism
Lipopeptides - biosynthesis
Lipopeptides - chemistry
Molecular Dynamics Simulation
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Summary:Fengycin is a cyclic lipopeptide used as an agricultural fungicide. It is synthesized by Bacillus subtilis as an immune response against fungal infection and functions by damaging the target’s cell membrane. Previous molecular dynamics simulations and experiments have led to the hypothesis that the aggregation of fengycins on the membrane surface plays a key role in cell disruption. Here, we used microsecond-scale all-atom molecular dynamics simulations to understand the specificity, selectivity, and structure of fengycin oligomers. Our simulations suggest that fengycin is more likely to form stable oligomers in model fungal membranes (phosphatidylcholine) compared to the model bacterial membranes (phosphatidylethanolamine:phosphatidylglycerol). Furthermore, we characterize the differences in the structure and kinetics of the membrane-bound aggregates and discuss their functional implications.
ISSN:1520-6106
1520-5207
DOI:10.1021/acs.jpcb.7b11889