This study uses extensive all-atom molecular dynamics simulations to explore how levofloxacin — a fluoroquinolone antibiotic — interacts with two types of surfactant micelles: anionic (SDS) and cationic (CTAB), with the goal of evaluating their potential as drug nanocarriers. The simulations quantified both loading capacity and encapsulation efficiency, revealing a dramatic difference between the two systems: SDS micelles achieved an average encapsulation efficiency of around 80%, while CTAB micelles reached only about 8%, indicating far stronger binding of levofloxacin to the anionic carrier.
The work also shed light on how levofloxacin positions itself within each micelle type. Tilted orientations were observed in both cases — roughly 48–51° in SDS and 40–42° in CTAB — with the drug's positively charged piperazine group anchoring to anionic headgroups and its negatively charged carboxylic group orienting toward cationic headgroups. Additionally, π–π interactions and hydrogen bonding were found to drive the formation of columnar stacks of levofloxacin molecules within both micelle types. The paper was published in Nanoscale Advances in 2026 by Sharoyan, Hakobyan, Melkonyan, Ishkhanyan, Poghosyan, Parsadanyan, Antonyan, and Vardevanyan.