Data-Driven Discovery of a New Fluorescent BASHY Dye for Bioimaging

Area of Science:

• Biomedical imaging
• Organic chemistry
• Photophysics

Background:

• Fluorescent molecules are vital for sensitive and specific visualization of biological processes in biomedicine.
• Designing fluorescent probes for live cell and in vivo imaging is challenging due to complex structure-property relationships.

Purpose of the Study:

• To optimize a multicomponent fluorescent platform using multivariate linear free-energy relationships (mLFER).
• To develop a predictive model for designing novel fluorescent boronic-acid-derived salicylidenehydrazone (BASHY) dyes.
• To investigate the stability mechanisms of BASHY dyes.

Main Methods:

• Synthesis of a library of 20 BASHY complexes.
• Characterization of chemical stability in aqueous media.
• Development of an mLFER model for property prediction.

Main Results:

• Successful development of an mLFER model for BASHY dyes.
• Prediction and synthesis of a novel, optimized BASHY dye.
• Elucidation of previously unknown stability mechanisms for BASHY dyes.

Conclusions:

• mLFER is an effective strategy for optimizing fluorescent dye platforms.
• The optimized BASHY dye demonstrates utility in live cell and in vivo imaging.
• This work provides new insights into the stability of fluorescent dyes.