Investigation on the Effects of Bactenecin on POPC Membrane in Atomistic Details Using Molecular Dynamics Simulation

Background:  Traditional  antimicrobial  agents  are  losing  their  efficiency  as  microbial  resistance  increases. Thus, developing antimicrobial peptides (AMPs) can assist as an alternative approach. For AMPs, the hypothesis mode of action is involved in pore formation within the lipid membrane, thereby leading to cell death. In this study, interaction between Bactenecin and 1‑palmitoyl‑2‑oleoyl‑ sn‑glycero‑3‑phosphatidylcholine  (POPC)  was  studied.  Methods:   For  this  purpose,  two  systems,  Bactenecin in water and Bactenecin in POPC were treated by 50 ns of molecular dynamic simulation and data were compared with those of free POPC. Results: The results suggest that the interaction between Bactenecin and bilayer membrane cause some disorder and more instability along with little compactness of bilayer. The hydrogen bond between peptide and heads of lipid components may is main reason of membrane compactness. The results can provide some information on how to Bactenecin or other such peptides affect bio-membranes.