Structural and Sensing Insights Into a Piperazine‐Functionalized Schiff Base Alkyne Probe for Zn (II) Detection: Antioxidant, Anticancer, and Antibacterial Evaluations

ABSTRACT In this study, we have synthesized a piperazine‐based Schiff base alkyne ( PSBA ) as an efficient UV‐visible chemosensor for Zn (II). PSBA was characterized using 1 H NMR, 13 C NMR, FT‐IR, mass spectrometry, and DFT. TGA indicated high thermal stability of PSBA . Job's plot reveals a 1:1 metal‐to‐ligand binding stoichiometry, with a limit of detection (LOD) of 0.1 × 10 −7 M and an association constant (K a ) of 4 × 10 2 M − 1 from the B‐H plot. Molecular docking with carboxypeptidase (PDB ID: 1ac5) yielded a binding score of −9.79 kcal/mol. DFT provided theoretical insights into PSBA ‐Zn (II) complexation, confirmed experimentally by mass spectrometry and FT‐IR. PSBA exhibited notable antibacterial, antioxidant, and anticancer activities.