Synthesis and spectroscopic characterizations of hexakis[(1-(4′-oxyphenyl)-3-(substituted-phenyl)prop-2-en-1-one)]cyclotriphosphazenes: their in vitro cytotoxic activity, theoretical analysis and molecular docking studies

摘要: The hexachlorocyclotriphosphaze compound (N3P3Cl6, HCCP) was reacted with excess (E)-(1-(4'-oxyphenyl)-3-(substituted-phenyl)prop-2-en-1-ones (2-11) to produce hexakis[(1-(4-oxyphenyl)-3-(substituted-phenyl)prop-2-en-1-one)]cyclotriphosphazenes (CP 2-11). structures of products 2-11) were confirmed using elemental analysis, FT-IR, MS spectral analysis as well 31P, 1H and 13C-APT NMR techniques their thermal properties determined by TGA DSC techniques. HOMO-LUMO energy gap chemical reactivity identifiers calculated HOMO LUMO images viewed. According the calculations, all potential values CP 2-11 are negative it shown that molecules stable. in vitro cytotoxic investigated activity potentials evaluated molecular docking studies Autodock Vina softwares. compounds found demonstrate against human cancer cell lines (A2780, LNCaP PC-3). reduced viability range 36%-90% especially. results showed these powerful candidate for pharmaceutical applications.