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

• Published in: New journal of chemistry 2024-11, Vol.48 (43), p.18526-18535
• Main Authors: Singh, Gurjaspreet, Mithun, Khurana, Sumesh, Kaur, Harshbir, Rani, Bhavana, Diskit, Tsering, Jyoti, Parul, Vikas
• Format: Article
• Language: English
• Subjects: Absorption spectroscopy; Antioxidants; Chemical synthesis; Heavy metals; Mass spectrometry; Molecular docking; NMR; Nuclear magnetic resonance; Triazoles
• ISSN: 1144-0546; 1369-9261
• DOI: 10.1039/D4NJ03710C

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 ( 1 H and 13 C), 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 × 10 5 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.