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Abstract: Reactions of 4-PPDS (4-PPDS=4,4′-di(4-pyridyl-4-pyrimidinyl)disulfide) with Zn(OAc)2 and FeCl2 produced a one-dimensional helical chain {[Zn(CH3CO2)2(4-PPDS)]·H2CO3} n (1) and a one-dimensional repeated rhomboidal coordination chain [FeCl2(4-PPDS)2] n (2), respectively. One-dimensional helical chain (1) is built from the alternating links of one Zn(II) ion and one 4-PPDS ligand with the same chirality whereas one-dimensional repeated rhomboidal chain (2) is constructed by alternated linking of one Fe(II) ion and two enantiomers of 4-PPDS ligands. Complex (1) has the unexpected carbonic acid in its crystal structure, which is assumed to be transformed from carbon dioxide. The solvent-accessible volume in complex (2) is approximate 151.4Å3 per unit cell volume. Both complexes in the solid state exhibit intense photoluminescences with the emission maxima around 365nm upon excitation at 260nm. [Copyright &y& Elsevier]

Abstract: Isostructural zinc (II) and cadmium (II) coordination complexes with 4-pyridin-4-yl-pyrimidine-2-sulfonate have been prepared and structurally determined. Both the complexes exhibit intense fluorescence in the solid state. [Copyright &y& Elsevier]

Abstract: A new ligand dpa (dpa=3,4′-dipyridylamine) (1) has been designed and synthesized, which reacted with AgNO3 and ZnCl2, respectively, resulting in two new complexes, [Ag(dpa)2]NO3 (2) and [ZnCl2(dpa)2] (3). The complexes have been characterized by thermogravimetric analysis, spectroscopic techniques, and single crystal X-ray diffraction. 2 is one-dimensional (1D) helical chain structure formed by hydrogen bonding interaction, and the helices are connected by the electrostatic interaction between Ag(I) ions and O atoms from , leading to a two-dimensional (2D) supramolecular structure. For 3, the mononuclear [ZnCl2(dpa)2] is almost a regular tetrahedral configuration, which generates a dimeric structure constructed through N–H⋯Cl hydrogen bonds and π–π interactions between pyridine rings. The adjacent dimeric units extend further into two-dimensional rippled network structure by two kinds of hydrogen bonds (N–H⋯Cl, C–H⋯Cl) in different directions. On the basis of experiment, both two complexes were calculated by DFT-B3LYP/LANL2DZ in gaussian 03. [Copyright &y& Elsevier]

Seven isatin derivatives have been designed, and their chemical structures were characterized by single crystal X-ray diffraction studies, 1 H NMR, MS, and elemental analysis. Structural stabilization followed by intramolecular as well as intermolecular H-bonds makes these molecules as perfect examples in molecular recognition with self-complementary donor and acceptor units within a single molecule. These compounds were evaluated for antimicrobial activities. Docking simulations have been performed to position compounds into the FtsZ active site to determine their probable binding models. All of the compounds exhibited better antibacterial activities. Interestingly, compound 5c and 5d exhibited better antibacterial activities with IC 50 values of 0.03 and 0.05 μmol/mL against Staphylococcus aureus , respectively. Compound 5g displays antibacterial activity with IC 50 values of 0.672 and 0.830 μmol/mL against Escherichia coli and Pseudomonas aeruginosa , respectively. [ABSTRACT FROM AUTHOR]

• 26 novel thiazole hydrazone derivatives grafted with indole have been synthesized. • Their biological activities were evaluated as potential tubulin assembling inhibitors. • Compound D11 exhibited the most potent inhibitory activity against cancer cell and tubulin. Tubulin-targeting drugs have increasingly become the focus of anticancer drugs research. Twenty-six novel thiazole hydrazone derivatives grafted with indole were synthesized and estimated for bioactivity as potential tubulin polymerization inhibitors. Among them, compound D11 showed the most excellent inhibition against tubulin assembly (IC 50 = 1.68 μ M) and in vitro growth inhibitory activity against three human cancer cell lines (IC 50 = 0.46, 0.21 and 0.32 μ M, respectively for MCF-7, A549 and Hela). Moreover, it can effectively induce apoptosis, block cell cycle in G2/M phase and disrupt the cellular microtubule network. These results, along with molecular docking data, provided an important basis for further optimization of compound D11 as a potential anticancer agent. Effect of compound D11 on antiproliferative activity against three cell lines (MCF-7, A549 and Hela), cell cycle progression of A549 cells, and cell morphology of A549 cells; 3D diagram of the interaction between compound D11 and the colchicine binding site. A series of novel thiazole hydrazone derivatives grafted with indole were designed, synthesized and estimated for the inhibitory activity against tubulin polymerization and cancer cells. Also the docking study of these compounds was conducted. [Display omitted] [ABSTRACT FROM AUTHOR]

Abstract: Treatments of heterocyclic sulfonate ligands, viz. 4-(pyridin-2-yl) pyrimidin-2-sulfonate (L1) and 4-(pyridin-3-yl) pyrimidin-2-sulfonate (L2), with barium salts have resulted in three compounds ([BaL1(NO3)(H2O)] n (1), {[BaL1 2(H2O)]·2H2O} n (2) and [BaL2(ClO4)(H2O)] n (3)). All the compounds have been structurally determined with interesting architectures, showing that the polarizability and the charge density of the Ba(II) ion, the positional modification of the pyridyl group about ligands as well as auxiliary anion effects play important roles in the formation of three supramolecular architectures. [Copyright &y& Elsevier]

Abstract Two Cu(II) complexes of the non-steroidal anti-inflammatory drug Naproxen were synthesized, characterized and evaluated for anti-inflammatory, analgesic, ulcerogenic and urease inhibition activities. The complex 1 [Cu(nap) 2 (H 2 O) 3 ]·H 2 O was reported previously, and the crystal structure of complex 2 [Cu(nap) 2 (dap)(H 2 O)] (nap = Naproxen, dap = 1,3-diaminopropane) was confirmed by X-ray diffraction crystallography. The anti-inflammatory and ulcerogenic study showed that the compounds 1 and 2 were the promising anti-inflammatory agents and demonstrated significant gastric tolerance when compared with Naproxen, especially for complex 1 with the edema inhibition of 93.6% after 3 h, and ulcer index of 15 ± 2. Analgesic and urease inhibition assay showed that complex 2 was a potent urease inhibitor with the IC 50 value of 1.69 ± 0.08 μ M and pain inhibition value of 65%. As effective urease inhibitors, molecular docking study was performed to investigate the binding mode of the complexes with urease. Highlights • Two Cu(II) complexes of the non-steroidal anti-inflammatory drug naproxen were synthesized. • Single crystal structure of compound 2 was determined. • Both compounds were the promising anti-inflammatory and analgesic agents with reduced ulcerogenic side effect. • Both compounds had excellent inhibiting effect on urease, which would be the prospective urease inhibitor. • Molecular docking studied the binding mode of the complexes with urease. [ABSTRACT FROM AUTHOR]

• New 1,3-diaryl pyrazolyl ester derivatives developed as COX-2 inhibitors with anti-tumor effect. • Top hit Y1–6 exhibiting selective COX-2 inhibitory and anti-proliferation activities. • Inducing both the apoptosis and cell cycle arrest at G2/M phase of MB-MDA-231 cells with Y1–6. • Key residues indicated by docking simulation for improving the binding patterns. Herein, a novel series of 1,3-diaryl pyrazolyl ester derivatives were synthesized and evaluated as potential COX-2 inhibitory candidates with anti-tumor effect. Among the four sub-series, Sub-series 1 with β -naphthalene indicated the highest percentage of generating potential candidates. Preliminary analysis of Structure-Activity Relationship indicated that single electron-withdrawing substitute on the para -position of the aryl introduced by the generation of ester seemed the most effective selection. The top hit, Y1–6 , indicated potent inhibitory activity on COX-2, sound anti-tumor effect, low cyto-toxicity, and high selectivity towards COX-2 from COX-1. In dose-dependent and time-dependent manners, Y1–6 could induce both the apoptosis and cell cycle arrest at G2/M phase of MB-MDA-231 cells. It could induce the generation of ROS and reduce the generation of PGE 2 to realize the inflammation-cancer interaction. Besides, molecular docking simulation suggested the key residues to ensure the firmly binding as ARG106, SER339, HIS75, LEU338 and TRP373. This work was informatic for developing better candidates as well as revealing the mechanism between inflammation and cancer. [Display omitted] A novel series of 1,3-diaryl pyrazolyl ester derivatives were synthesized and evaluated as potential COX-2 inhibitory candidates with anti-tumor effect. The top hit, Y1–6 , indicated potent inhibitory activity on COX-2, sound anti-tumor effect, low cyto-toxicity, and high selectivity towards COX-2 from COX-1. In dose-dependent and time-dependent manners, Y1–6 could induce both the apoptosis and cell cycle arrest at G2/M phase of MB-MDA-231 cells. It could induce the generation of ROS and reduce the generation of PGE 2 to realize the inflammation-cancer interaction. Besides, molecular docking simulation suggested the key residues to ensure the firmly binding. [ABSTRACT FROM AUTHOR]

Three novel complexes, [Cu( L ) 2 (H 2 O)]( 1 ), [Zn( L ) 2 (H 2 O) 2 ]·CH 3 OH·1.5H 2 O( 2 ), and [Ni( L ) 2 (H 2 O) 1.8 ]·CH 3 OH·1.2H 2 O ( 3 ) (HL = 2-{4-[bis(4-fluorophenyl)methyl]pipera-zin-1-yl} acetic acid), were synthesized and structurally determined by single-crystal X-ray diffraction. Molecular docking study preliminarily revealed that complex 1 had potential Monoamine oxidase B inhibitory activity. All acquired compounds were tested against rat brain MAO-B in vitro. In accordance with the result of calculation, it showed complex 1 (IC 50 = 1.85 ± 0.31 μ M) have good inhibitory activity against MAO-B at the same micromolar concentrations with positive control Iproniazid Phosphate (IP, IC 50 = 7.59 ± 1.17 μ M). These results indicated that complex 1 was a potent MAO-B inhibitor. [ABSTRACT FROM AUTHOR]

Three novel mononuclear complexes, [M Ⅱ ( L ) 2 ·2H 2 O], (M = Cu, Ni or Cd; HL = 4-(3,4-dichlorophenyl)piperazine-1-carboxylic acid)were synthesized and structurally determined by single-crystal X-ray diffraction. Molecular docking study preliminarily revealed that complex 1 had potential urease inhibitory activity. In accordance with the result of calculation, in vitro tests of the inhibitory activities of complexes 1–3 against jack bean urease showed complex 1 (IC 50 = 8.17 ± 0.91 μ M) had better inhibitory activities than the positive reference acetohydroxamic acid (AHA) (IC 50 = 26.99 ± 1.43 μ M), while complexes 2 and 3 showed no inhibitory activities., kinetics study was carried out to explore the mechanism of the inhibiting of the enzyme, and the result indicated that complex 1 was a competitive inhibitor of urease. Albumin binding experiment and in vitro toxicity evaluation of complex 1 were implemented to explore its Pharmacological properties. [ABSTRACT FROM AUTHOR]

Highlights: [•] Two dinuclear Cd(II) complexes are assembled from quinoline-based carboxylic acids. [•] They show hydrogen-bonding driven 3D framework with dia topology. [•] Luminescent and antibacterial properties of all compounds were investigated. [•] Complexes show higher activities due to the increased lipotropism on complexation. [Copyright &y& Elsevier]

Highlights: [•] A series of 4-hydroxy-3-(naphthalen-1-ylmethyl)thiophen-2(5H)-ones were first synthesized. [•] Compound 29 is the most potent agent against Staphylococcus aureus ATCC 25923 with MIC50 value of 0.21μg/mL. [•] Their biological activities are also evaluated for tyrosyl-tRNA synthase inhibitory activity. [ABSTRACT FROM AUTHOR]

Abstract: Two vanillin derivatives have been designed and synthesized and their biological activities were also evaluated for antimicrobial activity. Their chemical structures are characterized by single crystal X-ray diffraction studies, 1H NMR, MS, and elemental analysis. Structural stabilization of them followed by intramolecular as well as intermolecular H-bonds makes these molecules as perfect examples in molecular recognition with self-complementary donor and acceptor units within a single molecule. Docking simulations have been performed to position compounds into the FtsZ active site to determine their probable binding model. Compound 3a shows the most potent biological activity, which may be a promising antimicrobial leading compound for the further research. [Copyright &y& Elsevier]