A Naphthol-Derived Organosilane: Its Potential as a Chemosensor for the Detection of Vanadium (III), DFT Insight, Molecular Docking, and MD Simulation Study

Exposure to heavy metals, even at minimal levels, poses serious health risks to both humans and animals. Therefore, the demand for innovative and efficient sensing materials using advanced methodologies is rapidly increasing. In this research, a new series of naphthol-triazole linked organosilane (6MNT) was successfully synthesized via a Cu(I)-catalyzed click reaction and thoroughly characterized through FT-IR, ¹H and ¹³C NMR, and mass spectrometry. The UV–Visible and fluorescence spectroscopic analysis of 6MNT revealed its remarkable selectivity toward V (III) in the presence of other metal cations. Detection limits (LOD) of V (III) were measured as 2.9 × 10⁻⁷ M and 4.4 × 10⁻⁸ M using absorption and emission spectroscopy, respectively. DFT calculations performed via Gaussian 09 software provided insight into the binding interactions between 6MNT and V (III). The molecular docking and MD simulation studies indicated a strong binding affinity (−6.95 kcal/mol) and stable interactions of 6MNT with the active sites of vanadium apochloroperoxidase protein, highlighting its potential biological relevance.