Synthesis, Characterization and study of molecular docking of a new Azo-Schiff base ligand with its metal complexes

Abstract

The new heterocyclic ligand [8-((1E)-(2-(((4-fluorobenzylidene)amino)methyl)phenyl)diazenyl)-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione] (4F-DBAPD) was prepared from the diazotization of Ortho-aminobenzylamine with (1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione), followed by the condensation of the resulting compound with 4- Floro Benzaldehyde. Different analytical and characterization techniques including (mass,1HNMR, FT-IR and UV-Vis. spectroscopy and C.H.N elemental analysis) in the investigation of newly prepared ligand. A series of novel solid metal complexes of this ligand with Co (II), Ni (II), Cu (II) and Zn (II) were prepared and all complexes were characterization by techniques above, excluding the mass and the 1H-NMR spectroscopy of some prepared solid metal complexes and the use of flame atomic absorption spectroscopy to determine the percentages of metal ions in the prepared complexes also studied the magnetic susceptibility and molar conductivity of the metal complexes dissolved in DMSO at 1 × 10-3 M concentration laboratory temperature. The results of this studies showed that the coordination sites for the new Azo-Schiff base ligand with Co (II), Ni (II), Cu (II)and Zn (II) were to be through nitrogen of the theophylline ring, ,the nitrogen of azo group and the nitrogen of azomethine group . The Electronic spectral and magnetic measurement data predict octahedral structure of the complexes .All complexes showed that electrolytes properties. In the final stage of the study, Molecular docking technology was used to study the biological effect of the new ligand and its complexes as anti-lung cancer agents and to compare the most effective of them on this type of cancer to propose it as a treatment.