No abstract

Five compounds, {(μ-OAc)(DPPD)Cd(μ-PYZ)Cd(DPPD)(μ-OAc)} n (1); HDPPD: 1,3diphenylpropane-1,3-dione; PYZ: pyrazine,4'-Bipy)(DPPD) 2 } n (2) Bipy: bipyridine [(DPPD) 2 Zn(μ-4,4'-Bipy)Zn(DPPD) 2 ] (3), {Cd(μ-DPP)(DPPD) 2 } n (4); DPP: 1,3-di(pyridin-4yl)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, 1 H NMR spectroscopy and singlecrystal 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 (PSS 5 , 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.

A mixed ligand zinc coordination polymer, {Zn(μ-DPE)(DBM)2}n (1) (HDBM: dibenzoylmethane and DPE: (E)-1,2-di(pyridin-4-yl)ethene), was prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy and single-crystal X-ray diffraction. In the 1D linear coordination polymer of 1, the zinc atom has a ZnN2O4 environment with octahedral geometry. These complex units are linked by the bridging of the planar N2 donor DPE ligands. In the coordination network of complex 1, in addition to the hydrogen bonds, the network is more stabilized by π–π stacking interactions between pyridine and β-diketone moieties of the ligands. These interactions increase the ability of the compound to interact with biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) as investigated by docking calculations.

No abstract

No abstract