Alkyne Allied Schiff‐Base Synthesis for the Tin(II) Detection via UV–Visible and Fluorescence Sensor Along With Their Cytotoxicity Assessment and Antibreast Cancer Activity Against 17Beta‐HSD1 Using Molecular Docking

ABSTRACT Breast cancer continues to be a devastating disease worldwide, highlighting the critical need for new and effective treatments. Schiff bases are increasingly being used as powerful medications for a number of disorders. The current investigation concentrates on the synthesis and characterization of an alkynes allied Schiff bases 4(a–c) through spectroscopic techniques, i.e., IR, NMR ( 1 H and 13 C), and mass spectrometry. The 3D structures of Schiff bases 4(a–c) were elucidated through single‐crystal X‐ray diffraction technique. Herein, we report the photophysical, biological, and computational study of newly synthesized Schiff bases. The synthesized compounds were investigated for their cationic chemosensing activities, which showed the high selectivity of Schiff base 4b towards Sn 2+ ion over other metallic cations. The LOD values for Sn 2+ from absorption and emission spectroscopy were found to be 0.7333 × 10 −6 M and 0.1675 × 10 −7 M, respectively, and the binding affinity was confirmed by the association constant values of 0.3244 × 10 6 M −1 and 0.0902 × 10 7 M −1 as depicted in the B–H plot and Stern–Volmer plot, respectively. The 1:1 stoichiometry was confirmed through the Job's plot, and binding modes between ligand 4b and Sn 2+ were investigated using 1 H NMR and FTIR spectroscopic techniques. Schiff bases investigated biologically exhibited potent cytotoxicity, characterized by favorable EC50 values (μM). In order to further explore the biological aspects of these compounds, molecular docking was carried out. The resulting binding energy of −8.38 kcal/mol suggested potential interactions, leading to the investigation of their antibreast cancer effects.