A Quinoline-Conjugated Luminescent Colorant with Dual Optoelectronic and Bioactive Potential: In Silico Target Prediction and Docking Study

This study examines the colorimetric characteristics and possible biological effects of the quinoline-derived dye M1 1,4-bis((E)-2-(quinolin-2-yl)vinyl)benzene. The pi-conjugated structure and high planarity of M1 give it important semiconductor and optical properties, such as the modulation of its fluorescence properties depending on the synthesis method. These optical properties make this dye a candidate for use as a sensor for biological targets. Predictions were made on molecular targets such as receptors and enzymes involved in neurological and inflammatory processes. Docking studies indicated moderate to strong binding affinities (−10.3 to −7.1 kcal mol−1), supported mainly by hydrophobic pi interactions and low RMSD conformations. The predicted biological activity, together with the luminescent properties documented above, position M1 as a versatile dye with potential uses in biomedical applications and as a luminescent detection sensor. These results lay the groundwork for future experimental confirmation combining photophysical analysis and biological testing.