Rational Design of Large Stokes Shift Fluorescent Probes via computational chemistry for early diagnosis of acute alcoholic liver injury.

Alcoholic acute liver injury (AALI) represents a critical early stage in the progression of alcoholic liver disease, yet its early diagnosis faces significant challenges due to the lack of sensitive and reliable detection tools. Existing fluorescent probes are often limited by short emission wavelengths and small Stokes shifts, severely compromising detection accuracy. By integrating a donor-acceptor electronic structure design with computational chemistry-guided molecular optimization, we developed a new fluorescent probe DSMO, which features an impressively large Stokes shift of over 200 nm. The probe DSM-O was found to possess excellent resistance to interference and remarkable viscosity responsiveness. Importantly, it was effectively applied in the bioimaging of acute alcoholic liver injury, indicating its great promise as a diagnostic and therapeutic tool for early-stage liver damage.