Triazole allied organosilane: Synthesis, photophysical study to detect sulphur 80 % WDG fungicide and molecular docking

Abstract

An azomethine-functionalized triazole-coupled organosilane was successfully synthesized using a Cu(I)-catalyzed click chemistry reaction. The resulting silane was thoroughly characterized through ¹H and ¹³C NMR spectroscopy, FT-IR spectroscopy, and mass spectrometry. UV–visible spectroscopy revealed the silane's exceptional selectivity for detecting Sulphur 80 % WDG fungicide, with no interference from other fungicides. Titration studies determined a detection limit of 1.3 × 10^–5 M and an association constant of 8.8 × 10³ M^-1. The binding stoichiometry between the silane and Sulphur 80 % WDG was confirmed to be 1:1 using Job's plot analysis. Theoretical studies further demonstrated that silane possesses drug-like properties and exhibits non-toxic behaviour. Additionally, the organosilane showed potential to mitigate the harmful effects of Fusarium vanettenii on plants, with docking studies indicating strong ligand-protein interaction characterized by a binding energy of -6.68 kcal/mol and an inhibition constant (Ki) of 12.62 µM.