Design, synthesis, and structural characterization of a novel Schiff base: Copper ion sensing and molecular docking studies for potent inhibition of nitric oxide synthase (iNOS)

A novel Schiff base compound, THSB, was synthesized and thoroughly characterized using ¹H and ¹³C NMR, mass spectrometry, and single-crystal X-ray diffraction. Motivated by the well-documented chelating and biological properties of Schiff bases, the compound was evaluated for dual functionality. UV–Visible spectroscopic studies demonstrated its high selectivity and sensitivity towards Cu(II) ions, with a low detection limit of 6.28 × 10⁻⁹ M, showcasing its potential as an efficient colorimetric sensor. Furthermore, molecular docking studies revealed a strong binding affinity of THSB towards inducible nitric oxide synthase (iNOS), with a binding energy of –9.44 kcal/mol, suggesting its potential role in modulating nitric oxide levels relevant to cancer therapy. Hydrophobic interactions were found to play a key role in the compound's binding mechanism. These results highlight THSB as a promising bifunctional molecule for both metal ion detection and therapeutic applications