Fluorescent and Colorimetric Schiff Base Allied Organosilane‐Iron Nanoparticles for Ni (II) Detection With Anticancer Potential Backed by Docking and DFT Investigations

ABSTRACT In this present study, we report the design and synthesis of a new Schiff base–linked silane derivative (Compound 7) via an efficient click reaction, fully characterized by 1 H and 13 C NMR, mass spectrometry, and FT‐IR spectroscopy. The triazole moiety of Compound 7 exhibited exceptional selectivity for Ni (II), achieving impressively low detection limits (LOD) of 5.2 × 10 −7 M (UV–Vis) and 6.37 × 10 −8 M (fluorescence). When immobilized on iron nanoparticles via the Stöber method, the resulting hybrid nanoparticle complex (H‐NPs) demonstrated enhanced sensing performance, with LODs of 5.5 × 10 −8 M (UV–Vis) and 1.68 × 10 −8 M (fluorescence). The Stern–Volmer constants were determined to be 2.796 × 10 8 for Compound 7 and 8.15 × 10 7 for H‐NPs, highlighting the superior quenching efficiency of the hybrid system. Beyond sensing, Compound 7 displayed significant anticancer activity against the HeLa cell line, while molecular docking studies revealed strong interactions with the 3HB4 protein (binding energy −8.04 kcal/mol), indicating a stable ligand–protein complex. Overall, these findings showcase Compound 7 as a versatile chemosensor with remarkable potential for Ni (II) detection in environmental, agricultural, and biomedical applications, combining sensitive detection, nanoparticle hybridization, and therapeutic potential in a single platform.