Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies

Five compounds, {(mu-OAc)(DPPD)Cd(mu-PYZ)Cd(DPPD)(mu-OAc)}(n) (1); HDPPD: 1,3-diphenylpropane-1,3-dione; PYZ: pyrazine, {Cd(mu-4,4'-Bipy)(DPPD)(2)}(n) (2) Bipy: bipyridine [(DPPD)(2)Zn(mu-4,4'-Bipy)Zn(DPPD)(2)] (3), {Cd(mu-DPP)(DPPD)(2)}(n) (4); DPP: 1,3-di(pyridin-4-yl)propane and (Z)-3-hydroxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one (Z-HMPP), were prepared and identified by elemental analysis, FT-IR, H-1 NMR spectroscopy and single-crystal X-ray diffraction. 1,2 and 4 form 1D coordination polymers whereas 3 adopts a binuclear structure with the zinc atom in a distorted square-pyramidal geometry. In addition to these complexes, the enolic structure of the Z-HMPP is reported. The ability of compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) is investigated by the Docking calculations (for 3 and its ligands). The charge distribution pattern of the optimized structure of 3 was studied by NBO analysis. The Polymer Stability Slope for pentameric chain (PSS5, new parameter which is proposed in this paper) of the coordination polymers of 1, 2 and 4 were calculated to investigate the variation of energy level during the growing the polymeric chain in the solid phase.