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

An eight-membered spiro-alkoxy compound Tris[N-(۲-(λ۱-oxidanyl(ethyl)-۲-(λ۲-azanyl) ethan-۱-amine] N۳P۳(OC۲H۵NC۲H۵N)۳ was synthesized by replacing the chlorine atoms of Hexachlorocyclotriphosphazene (HCCTP) with ۲-[(۲-aminoethyl)amino]ethanol (AEAE) groups. The structure of Tris[N-(۲-(λ۱-oxidanyl(ethyl)-۲-(λ۲-azanyl) ethan-۱-amine] (TAEAEAP), was characterized through the utilization of several spectroscopic techniques, such as IR, ۱H-NMR, ۱۳C-NMR, ۳۱P-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 Pb۲+, Cu۲+, Ni۲+, and Cd۲+, in a safe and non-toxic solvent mixture of H۲O/MeOH (۹:۱, v/v). The biocompatibility of TAEAEAP was evaluated through an MTT assay conducted on healthy L۹۲۹ fibroblast cells. Furthermore, molecular docking studies of TAEAEAP with tumour suppressor (۱BD۸) and transferase/transferase inhibitor (۳NUP) proteins were performed. This study involved an investigation into the synthesis, structural analysis, and antibacterial properties of a purple-coloured complex, bis[tris(۲-ethylaminoethyl)amine]copper(II) dinitrate, that was formed from the reaction between copper nitrate and TAEAEAP.

کلیدواژه ها:

antibacterial ، MTT assay ، DFT ، Chemosensor ، Spirocyclic phosphazene ، Molecular docking