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

• DOI: 10.1021/acs.jpcb.3c01053
• Publication Date: 2023-05-31T15:17:00Z
• Authors: G. E. Balatti; M. F. Martini; M. Pickholz
• Keywords: Phosphatidylethanolamine; Phosphatidylglycerol

Aurein 1.2 is an antimicrobial peptide (AMP) with known lytic activity against bacterial membranes. Our previous studies revealed a differential action of aurein by both experimental and computational methods. This was over membranes two related probiotic strains, where the main difference between number glycolipids in lipid composition. In this work, we aimed to investigate interaction model varying glycolipid content. To end, performed extensive molecular dynamics simulations using MARTINI coarse-grain force field mixtures phosphatidylglycerol (PG), phosphatidylethanolamine (PE), monogalactosylglycerol (MG). We found correlation presence MG PG/PE difficulty stabilize pore structures, suggesting AMP-resistance factor encoded composition membrane. These findings may shed light on possible mechanism resistance AMPs that content