On the perfect diameter condition to optimize the antibiotic nanoencapsulation: case of gramicidin

Abstract

In the present work, we propose to investigate the ionic transport mechanisms in a new optimized biomimetic system. Our studies performed using classical molecular dynamics simulations show that it was possible to optimize the geometry of a hydrophobic nanopore in order to stabilize a small antibiotic by confinement. The analyses of the antibiotic structure gathered with the free energy profiles of ion diffusion through the channel of the antibiotic demonstrate the stability and the functional encapsulation of the drug. It opens a new way to build biomimetic nanochannel or nanovector for drug delivery.