Novel tryptamine decorated cyclotriphosphazene derived Schiff base compounds: Synthesis, characterization and molecular docking studies

Abstract

In this study, new cyclotriphosphazene derivative Schiff base compounds including tryptamine units were synthesized for the first time. The structures of all compounds (2-9) were characterized by FT-IR, mass, 1H and 31P NMR spectra. In addition, the solid-state structure and geometry of salicylaldehyde-substituted cyclotriphosphazene compound 6 using as the precursor were determined by single-crystal X-ray analysis. Molecular docking studies were performed to elucidate the interactions between target molecules and the compounds under investigation, aiming to assess their therapeutic potential and predict their biological activities. Screening results revealed significant interactions between the compounds and key protein structures, including IGFBP, PI3K, LE, JAK3, and PTP-2, which are involved in critical cellular processes. Furthermore, in silico evaluations were conducted to analyze the physicochemical properties, pharmacokinetics, and toxicological profiles of synthesized compounds.