In this manuscript, 2-amino-4-chlorophenol based Schiff base allied organosilatrane was synthesized using click silylation approach. Then, an astonishing movement was made by encapsulation of compound 5 over silica nanoparticles (Si-NPs) to synthesize hybrid silica nanoparticles acknowledged as AP-NPs and were characterized through various techniques. The colorimetric as well as UV–Vis absorption studies were carried out to recognize the sensing behavior of probes 5 and AP-NPs towards array of metal ions. The probes 5 and AP-NPs detected Cu2+ ion across wide range of other co-existent metal ions recommending highly selective nature. Further, the possible binding modes between ligand 5 and CuCl2 were inspected experimentally through FT-IR and also, approved theoretically by DFT. Moreover, the molecular docking studies were performed to rationalize the highly preferred modes of interaction of ligand 5 with active site of urease.
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