Synthesis, characterization and DFT study of new water-soluble aluminum(III), gallium(III) and indium(III) Schiff base complexes: effect of metal on the binding propensity with bovine serum albumin in water

摘要: In this work, three new water-soluble aluminum(III), gallium(III) and indium(III) Schiff base complexes; [M(L)NO3], where L denotes; N,N′-bis(5-sulfosalicyliden)-1,2-phenylendiamin (5-SO3-1,2-salophen); were synthesized characterized by UV–Vis spectroscopy, 1H NMR, FT-IR, thermal gravimetry C.H.N analyses. Also, the optimized structure energy level of frontier orbitals for complexes computed using B3LYP/LANL2DZ method 6–311g basis set. The interaction these with bovine serum albumin (BSA) was studied fluorescence techniques. results showed that intrinsic BSA quenched adding complexes, which rationalized in terms dynamic quenching mechanism. Binding constants, Stern–Volmer number binding sites stoichiometry determined method. Furthermore, thermodynamic parameters calculating van’t Hoff equation, indicated mode is entropy driven enthalpically disfavored. Site marker competitive experiments revealed can bind to subdomain IIIA (site II) BSA. Based on Forster theory non-radiation transfer, efficiency transfer distance between donor acceptor (complex) obtained. synchronous spectra displayed microenvironment tyrosine residues not apparently changed. Finally, modeled molecular docking Excellent agreement found experimental theoretical respect mechanism constants. Results order propensity as follows: [In(L)NO3] > [Ga(L)NO3] > [Al(L)NO3].