Mechanistic insights into water-stabilized dye-neurotransmitter intermolecular complexes in zeolite channels

Dye-zeolite nanomaterials are promising candidates for neurotransmitter detection, however, their sensing mechanism has remained speculative. Using ab initio molecular dynamics (AIMD) simulations, we demonstrate that water molecules play a critical role in stabilizing complexes formed between the dicationic dye and cationic neurotransmitters within the zeolite framework. This interaction exhibits binding motifs akin to those in protein–ligand complexes rather than conventional host–guest systems. Furthermore, the presence of water significantly modulates the spectroscopic properties of the nanosensor.