Investigating the Impact of the Glycolipid Content on Aurein 1.2 Pores in Prokaryotic Model Bilayers: A Coarse-Grain Molecular Dynamics Simulation Study

Aurein 1.2 is an antimicrobial peptide (AMP) with knownlytic activityagainst bacterial membranes. Our previous studies revealed a differentialaction of aurein by both experimental and computational methods. Thisdifferential action was over membranes of two related probiotic strains,where the main difference between membranes was the number of glycolipidsin the lipid composition. In this work, we aimed to investigate theinteraction of aurein 1.2 with model bacterial membranes of varyingglycolipid content. To this end, we performed extensive moleculardynamics simulations using the MARTINI coarse-grain force field anddifferential mixtures of phosphatidylglycerol (PG), phosphatidylethanolamine(PE), and monogalactosylglycerol (MG). We found a correlation betweenthe presence of MG in PG/PE mixtures and the difficulty of aureinto stabilize pore structures, suggesting an AMP-resistance factorencoded in the lipid composition of the membrane. These findings mayshed light on a possible mechanism of bacterial resistance to AMPsthat is related to the glycolipid content of bacterial membranes.

Automated summary

This study investigated the interaction between Aurein 1.2 peptide and model bacterial membranes with varying glycolipid content using molecular dynamics simulations. The presence of glycolipids was found to affect the ability of Aurein 1.2 to stabilize pore structures, suggesting a mechanism of bacterial resistance to antimicrobial peptides related to the glycolipid content.