Molecular modeling of interactions of antimicrobial compounds with cell membrane components: nystatin-ergosterol membrane pore

Model of nystatin-ergosterol membrane channel has been built by molecular modeling methods. Peculiarities of molecular structure and intermolecular interactions of this supramolecular aggregate have been analyzed. Parameters of our model have been compared with experimental data. The presented model of nystatin-ergosterol membrane channel can be incorporated into phospholipid bilayer membrane to serve as a starting structure in further comprehensive molecular dynamics simulations of these systems in lipid and aqueous environment.