Naphthalene Diimide‐Based Metallacage as an Artificial Ion Channel for Chloride Ion Transport

Abstract Developing synthetic molecular devices for controlling ion transmembrane transport is a promising research field in supramolecular chemistry. These artificial ion channels provide models to study ion channel diseases and have huge potential for therapeutic applications. Compared with self‐assembled ion channels constructed by intermolecular weak interactions between smaller molecules or cyclic compounds, metallacage‐based ion channels have well‐defined structures and can exist as single components in the phospholipid bilayer. A naphthalene diimide‐based artificial chloride ion channel is constructed through efficient subcomponent self‐assembly and its selective ion transport activity in large unilamellar vesicles and the planar lipid bilayer membrane by fluorescence and ion‐current measurements is investigated. Molecular dynamics simulations and density functional theory calculations show that the metallacage spans the entire phospholipid bilayer as an unimolecular ion transport channel. This channel transports chloride ions across the cell membrane, which disturbs the ion balance of cancer cells and inhibits the growth of cancer cells at low concentrations.