Enlightening the sensing behaviour of click-derived 1,2,3-triazole for the selective detection of zirconium(iv) and its potential ability against Kelch-Neh2 via an in silico approach†

Heavy metals pose significant health risks to both humans and animals, potentially leading to severe exposure issues even when present in minimal amounts. There is a pressing need to develop new rapid sensing materials using advanced, effective and convenient techniques. This research introduced a new compound 7 based on the click chemistry approach. 1,2,3-Triazole-adjoined 4-aminobenzonitrile based organosilane 7 was synthesized and characterized via NMR (¹H and ¹³C), FT-IR and mass spectrometry. The compound 7 was screened for its photophysical properties using UV-Visible spectroscopy, which displayed exceptional selectivity and ultra-sensitivity towards detecting Zr(IV), without any significant interference from different metal cations. The limits of detection (LOD) and association constant (K_a) values for detecting Zr(IV) using absorption spectroscopy were determined to be 5.4 × 10⁻⁸ M and 1.5 × 10⁵ M⁻¹, respectively. Computational DFT analyses unveiled the formation of a stable complex between compound 7 and Zr(IV). Molecular docking was carried out with Kelch-Neh2 antioxidant protein yielding significant results with a binding energy of −8.30 kcal mol⁻¹. The findings from compound 7's antioxidant activity evaluation in docking analyses indicate its promising role as a potential antioxidant agent in future applications.