Data-Driven Discovery\nof a New Fluorescent BASHY Dye\nfor Bioimaging

Fluorescent\nmolecules play a crucial role in biomedicine\nby facilitating\nthe visualization and tracking of biological processes with sensitivity\nand specificity. However, tailoring their structure to meet the demands\nof live cell and <i>in vivo</i> imaging presents a significant\nchallenge due to the intricate interplay of factors governing their\nstructural and photophysical properties. In this study, we explored\nthe potential of using multivariate linear free-energy relationships\n(mLFER) to optimize a multicomponent fluorescent platform. We prepared\na small library of 20 fluorescent boronic-acid-derived salicylidenehydrazone\n(BASHY) complexes using a versatile reaction protocol and characterized\ntheir chemical stability in water-containing media. The obtained data\nserved as input for the development of an mLFER model, enabling the\nprediction of a new BASHY dye and unraveling previously unknown mechanisms\ngoverning the stability of this unique platform of fluorescent dyes.\nThe optimized dye was successfully employed in live cell experiments\nand in zebrafish larvae.