A New and Safe Spirocyclic Alkoxy Phosphazene: Synthesis, Characterization, DFT, Molecular Docking and Photophysical Properties

An eight-membered spiro-alkoxy compound Tris[N-(2-(λ1-oxidanyl(ethyl)-2-(λ2-azanyl) ethan-1-amine] N3P3(OC2H5NC2H5N)3 was synthesized by replacing the chlorine atoms of Hexachlorocyclotriphosphazene (HCCTP) with 2-[(2-aminoethyl)amino]ethanol (AEAE) groups. The structure of Tris[N-(2-(λ1-oxidanyl(ethyl)-2-(λ2-azanyl) ethan-1-amine] (TAEAEAP), was characterized through the utilization of several spectroscopic techniques, such as IR, 1H-NMR, 13C-NMR, 31P-NMR, UV, and fluorescence spectroscopy. In addition, we performed DFT level for predicting vibrational spectra, to obtain structural parameters, including the conformation of the substitutional rings, bond lengths, and bond angles. The theoretical and experimental vibrational spectra were compared to validate the proposed model. Moreover, we investigated the emission spectra of TAEAEAP in the presence and absence of metal cations, such as Pb2+, Cu2+, Ni2+, and Cd2+, in a safe and non-toxic solvent mixture of H2O/MeOH (9:1, v/v). The biocompatibility of TAEAEAP was evaluated through an MTT assay conducted on healthy L929 fibroblast cells. Furthermore, molecular docking studies of TAEAEAP with tumour suppressor (1BD8) and transferase/transferase inhibitor (3NUP) proteins were performed. This study involved an investigation into the synthesis, structural analysis, and antibacterial properties of a purple-coloured complex, bis[tris(2-ethylaminoethyl)amine]copper(II) dinitrate, that was formed from the reaction between copper nitrate and TAEAEAP.