Evaluation of the interaction of carvacrol molecules with liposome membranes and bacterial membranes using molecular dynamics simulation

This study employs molecular dynamics simulations to investigate the interaction between carvacrol and three model membrane systems, including soybean-derived liposome membranes, an artificial liposome membrane for compositional comparison, and the bacterial membrane of Staphylococcus aureus. Carvacrol ligands were obtained from the PubChem database, and membrane systems were constructed using CHARMM-GUI and simulated with GROMACS 2016 under the CHARMM36 force field, TIP3P water model, and NPT conditions at 303.15 K and 1 bar for 200 ns. The results show that carvacrol penetrates the membrane relatively early, typically before 25 ns, and remains stable within the membrane until the end of the simulation. In dimer and pentamer systems, some molecules tend to translocate to the opposite leaflet. Order parameter analysis indicates that all membranes remain fluid after interaction; notably, the DOPC/DPPC system exhibits lower Scd values than soybean liposomes, suggesting more favourable release of carvacrol. These findings support further optimization of simpler liposome systems as carriers for carvacrol in antibacterial applications.