Synthesis, Structural characterization, thermal, molecular modeling and biological studies of chalcone and Cr(III), Mn(II), Cu(II) Zn(II) and Cd(II) chelates

Abstract A number of new Cr(III), Mn(II), Cu(II) Zn(II) and Cd(II) chelates of (E)-3-(4-(dimethyl-amino)phenyl)-1-(pyridin-2-yl)prop-2-en-1-one were synthesized. The structures were elucidated by elemental and thermal analysis as well as spectral techniques (mass, IR, and electronic spectra) and magnetic measurements. The IR data suggested that the investigated chalcone acted as a bidentate ligand via the O and N atoms of the C O and C N groups, respectively. The spectral plus magnetic data revealed the formation of octahedral structures for all chelates while Cu(II) chelate has the square planar geometry. The kinetic and thermodynamic parameters of the thermal decomposition stages have been evaluated. Molecular orbital calculations have been performed to confirm the geometry of the isolated compounds. The in vitro antimicrobial activities of the chalcone and its metal chelates have been performed against some bacterial strains. The data indicated that all the metal chelates demonstrated a higher activity than the free chalcone. The anticancer activity of the mentioned metal chelates is evaluated against MCF7 cell. These compounds exhibited a moderate and weak activity against the tested cell line. The results were correlated with the experimental data.