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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 (Ka) 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. [ABSTRACT FROM AUTHOR]

The identification of perilous metal ions and the treatment of diseases induced by microorganisms are critical areas requiring attention. We report herein the design and development of an acetylene‐functionalized Schiff base compound 4, using a low‐cost and straightforward approach. This compound 4 exhibits dual functions in the detection of harmful metal ions, particularly Al(III), as well as in the prevention of disorders caused by bacteria, specifically Staphylococcus aureus (S. aureus) and Bacillus subtilis (B. subtilis). It was well characterized through the utilization of diverse spectroscopic techniques, such as NMR (1H and 13C), FT‐IR, and mass spectrometry. Furthermore, the complete structure clarification of the Schiff base compound 4 was revealed through the utilization of X‐ray crystallography. The limit of detection (LOD) for Al(III) is 35.5 × 10−8 M, surpassing the WHO drinking water standard of 26.7 µM, underscoring the high sensitivity of compound 4. The antibacterial activity of compound 4 has also been effectively evaluated on Gram‐positive (S. aureus and B. subtilis) bacteria. Furthermore, compound 4 was docked to S. aureus and B. subtilis proteins, which represents outstanding outcomes with binding energies of −7.31 kcal/mol and −7.87 kcal/mol, respectively. The antibacterial activity of the compound 4 in both in vitro and docking studies suggests that it possesses the potential to serve as an antibacterial agent in the future. [ABSTRACT FROM AUTHOR]