Development of a Bis(1,2,3-triazolyl) ring for Sn(II) ion sensing and in silico targeting of CGPTaseEnzyme

The growing industrial use of Sn(II) causessignificant hazards to both human and the atmosphere, demand the fast need for the development of a sensor capable of selectively and sensitively detecting Sn(II). Herein, a bis(1,2,3-triazolyl) functionalized with 4-(diethylamino)-2-hydroxybenzaldehyde was synthesized as a dual-function sensor for absorption and fluorescence detection, with a focus on its interaction with Sn(II) ions. The prepared sensor was characterized using IR,¹H and ¹³C NMR spectroscopy along with mass spectrometry. The sensor exhibited anincrease in fluorescence intensity upon addition of Sn(II) with detection limit of 75.9 nM. The¹H-NMR spectra, MS spectrum, andGaussian calculations confirmed the interactions between the sensor and Sn(II). The sensor demonstrated excellent pH stability and photostability. The real sample analysis of Sn(II) was performed using drinking and distilled water, yielding a recovery rate of up to 97.47 %.Additionally, the sensor was evaluated using Prediction of Activity Spectra (PASS) analysis, suggesting CDP-glycerol glycerophosphotransferase (CGPTase) inhibitor activity. Based on these findings,molecular docking study was performed with CDP-glycerol glycerophosphotransferase (PDB code 8VA1), demonstrating potential inhibitory activity with a binding energy of −7.64 kcal/mol. These results suggest the potential of triazole-based sensors for metal ion sensing and in silico antibacterial application, specifically targeting key enzymes involved in bacterial cell wall stability.