Pseudoagostic Interaction Based Zirconium Sensing Using 1,2,3‐Triazole and Its Anticarcinogenic Potential Evaluation Through In Vitro and In Silico Approach

ABSTRACT With excellent yield, high selectivity, and sensitivity new 1,4‐disubstituted 1,2,3‐triazoles ( 8a ) and ( 8b ) were synthesized via Cu(I) catalyzed click reaction stitching the hydrazone tethered azide moiety with two different alkyne probes. They were subsequently characterized by 1 H NMR, 13 C NMR, mass spectrometry, and FT‐IR spectroscopy. In addition, X‐ray crystallography offered the full structural elucidation of compounds ( 4 ), ( 5 ), and ( 8a ). The optical properties of the designed chemosensor ( 8a ) towards Zr(IV) have been assessed through UV–visible and fluorescence spectroscopy. The LOD values obtained from absorption and emission spectroscopy are 50 and 0.90 nM, respectively. The pseudoagostic interaction between ( 8a ) and Zr(IV) was established using 1 H NMR, mass spectrometry, and FT‐IR spectroscopy. ( 8a ) and ( 8b ) exhibited good antioxidant properties with 0.7135 and 0.856 μM IC 50 values and also revealed anticarcinogenic action in both in vitro and docking examinations, it may be anticipated that both probes have the potential to act as antitumor drugs.