Molecular Dynamics Simulation of Antimicrobial Peptide CM15 in and Model Bilayer Lipid.

BACKGROUND

In animals and plants, antimicrobial peptides (AMPs) are crucial components of defense mechanisms, as they play a crucial role in innate immunity, which protects hosts from pathogenic bacteria. The CM15 has attracted considerable interest as a novel antibiotic against gram-negative and positive pathogens.

OBJECTIVE

The aim of this study was to investigate the permeation potential of the CM15 with membrane bilayers of and .

MATERIAL AND METHODS

The bilayer membranes of and were modelled with the resemblance in lipid composition to its biological sample. This study followed Protein-Membrane Interaction (PMI) through successive applications of molecular dynamics simulation by GROMACS and CHARMM36 force field for two sets of 120-ns simulations.

RESULTS

Significant results were obtained from analyzing the trajectory of the unsuccessful insertion of CM15 during simulation. Our data suggested that Lysine residues in CM15 and Cardiolipins in membrane leaflets play a crucial role in stability and interaction terms.

CONCLUSION

The obtained results strengthen the insertion possibility through the toroidal model, which should consider for further studies on AMPs interaction.