molecular dynamics of mupirocin-bilayer interactions as a computational model for studding the stability of drug loaded liposomes

Aim and background: liposomes as drug carrier can provide safe and controlled release nano systems for a vast of drugs. however these nano structures suffer from low stability which can be exaggerated by the loaded drug molecules. using computational approaches, in this study the effects of mupirocin an effective antibiotic medication was investigated on the structure of dppc and pope bilayers as the main components of lecithin based liposomes.methods: molecular dynamics (md) simulation for drug-membrane interaction was performed by the gromacs 5.1.1 package with gromos53a6 force field for 100 ns at 323k and 1 bar. the simulations were started by randomly placing the drug around the lipid bilayers (pope or dppc). then, the effect of adding mp on the lipid bilayer membrane was investigated using different analyzes.results and discussion: data achieved using molecular dynamics indicated that the binding of mupirocin to lipid bilayer has led to decreasing the membrane thickness at the binding region. however no adverse effects of the drug binding on the order parameter of the lipids were observed. on the other hand, more number of contacts, more interaction energy and decrease in lateral diffusion of pope indicated the more tendency of mupirocin to interact with this lipid then dppc.conclusion: finally, according to the obtained results, it is suggested that the liposomal formulation of mupirocin was stable and more use of pope in the liposome structure can leads to more loading of the drug.