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

• Chalcone appended triazole based silatrane (CATBS) has been synthesized. • The effects of CATBS as a plant growth regulator has been investigated in T. aestivum seeds germination. • The synthesized silatrane (6) at a concentration of 10 mg/L exhibited a significant impact on both root and shoot lengths, while concentrations of 2.5 mg/L and 10 mg/L were found to increase the levels of chlorophyll, protein, phenols and flavonoid in the seeds. • Molecular Docking was performed to study the interaction mechanism of CATBS with plant growth protein. This paper presents the synthesis of chalcone appended triazole based silatrane (CATBS) and characterized by 1 H NMR, 13 C 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 µM. 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 µM. The current paper presents the synthesis and characterization of chalcone appended triazole-based silatrane (6) . The inclusion of three plant growth regulating moieties in a single compound (6) enhances its plant growth regulating activity in T. aestivum seeds. The seeds were treated with different concentrations of silatrane (6) . The concentration of 10 mg/L promotes root and shoot length whereas 2.5 mg/L and 10 mg/L concentrations increase chlorophyll, protein, phenolic and flavonoid content in the seeds. Molecular docking was done to show the possible interaction between plant growth protein and compound (6) .