Chalcone appended triazole based silatrane: Synthesis, characterization and potential in agrochemistry

This paper presents the synthesis of chalcone appended triazole based silatrane (CATBS) and characterized by 1H NMR, 13C NMR and mass spectrometry. The presence of chalcone, triazole and silatrane in CATBS enhances its activity as a plant growth regulator (PGR). T. aestivum seeds were treated with different concentrations (2.5 mg/ L, 5.0 mg/L, 7.5 mg/L and 10 mg/L) of CATBS, with the optimized concentration of 10 mg/L showing significant effects on root and shoot length. Further studies analysed the chlorophyll, protein, phenol and flavonoid content in the T. aestivum seeds with concentrations of 2.5 mg/L and 10 mg/L showing better results. To evaluate its potential for practical use in agriculture, pharmacokinetic studies focusing on absorption, distribution, metabolism, excretion and toxicity (ADMET) were performed. These studies suggested favorable bioavailability and metabolic stability, positioning CATBS as a promising candidate for plant growth regulation (PGR). Molecular docking analysis between the newly synthesized silatrane (6) and plant growth protein with a binding energy of -6.36 kcal/mol and inhibition constant (Ki) value of 21.63 mu M. The docking outcomes achieved using CATBS were confirmed by conducting a comparison with the docking between commercially available PGR paclobutrazol and plant growth protein, which yielded a binding energy of -4.90 kcal/mol and a Ki value of 256.22 mu M.