Discovery of pyrazole-carbohydrazide with indole moiety as tubulin polymerization inhibitors and anti-tumor candidates.

In this work, a series of indole-containing pyrazole-carbohydrazide derivatives A1-A25 were synthesized, and their biological activity on tubulin polymerization inhibition and mitotic catastrophe was evaluated. For introducing indole group to CA-4 pattern, the carbohydrazide linker was used for the first time. As the top hit, A18 suggested notable antiproliferation efficacy and tubulin polymerization inhibitory activity. Inferring comparable antitubulin effect with the positive control Colchicine, A18 indicated obviously lower cyto-toxicity. The cell scratch test showed that A18 could block the cell migration, while the confocal imaging depicted that A18 could induce the mitotic catastrophe via a Colchicine-like approach. The docking simulation visualized the probable binding pattern of A18. With the information in this work, some new hints on modification might be involved in further tubulin-related investigations.

Discovery of novel indole-1,2,4-triazole derivatives as tubulin polymerization inhibitors.

A series of novel indole-1,2,4-triazole derivatives have been designed, synthesized, and evaluated as potential tubulin polymerization inhibitors. The top hit 12, bearing the 3,4,5-trimethoxyphenyl moiety, exhibited substantial anti-proliferative activity against HepG2, HeLa, MCF-7, and A549 cells in vitro with IC50 values of 0.23 ± 0.08 µM, 0.15 ± 0.18 µM, 0.38 ± 0.12 µM, and 0.30 ± 0.13 µM, respectively. It also inhibited tubulin polymerization with the IC50 value of 2.1 ± 0.12 µM, which was comparable with that of the positive controls. Furthermore, compound 12 regulated the expression of cell cycle-related proteins (Cyclin B1, Cdc25c, and Cdc2) and apoptosis-related proteins (Bcl-2, Bcl-x, and Mcl-1). Mechanistically, compound 12 could arrest cell cycle at the G2/M phase, thus induce an increase of apoptotic cell death. In addition, molecular docking hinted the possible interaction mode of compound 12 into the colchicine binding site of tubulin heterodimers. According to the applications of microtubule-targeting agents in both direct and synergistic cancer therapies, we hope this work might be of significance for future researches.

Hierarchical Two-Dimensional Conductive Metal-Organic Framework/Layered Double Hydroxide Nanoarray for a High-Performance Supercapacitor.

A novel hierarchical nanoarray material based on a two-dimensional metal-organic framework (Ni-CAT) and a layered double hydroxide (NiCo-LDH) was fabricated on a nickel foam substrate. By taking advantage of the regular nanostructure and making full use of the high porosity and excellent conductivity, the hybrid material exhibits a high areal capacitance for a supercapacitor (3200 mF cm-2 at 1 mA cm-2).

Structural and functional investigation on stem and peel polysaccharides from different varieties of pitaya.

Varieties of plant species may affect the composition and structures of the polysaccharides, thus have an impact on their chemical properties and biological activities. Herein, the present study comparatively evaluated the differences in the chemical composition, morphological structures, antioxidant activity, and anti-inflammatory activity of the stem and peel polysaccharides from different varieties of pitaya. The FT-IR and NMR spectra indicated that the six polysaccharides had similar structural features, whereas the physicochemical characterization showed that they differed significantly in terms of the monosaccharide composition, molecular weight, and surface morphology. In addition, different varieties of pitaya polysaccharides exhibited different antioxidant activities and similar anti-inflammatory activities. These data suggested that varietal differences resulted in pitaya stem and peel polysaccharides with different monosaccharide compositions and molecular weights, thus led to different antioxidant activities and protection against oxidative damage, while similar structural features were closely related to their similar anti-inflammatory activities. Therefore, the study of the stem and peel polysaccharides from different varieties of pitaya can help us to better understand the relationship between their composition and structure and their biological activities. In addition, pitaya stem and peel polysaccharides have the potential to act as antioxidants or to treat inflammatory damage.

Molecular simulations required to target novel and potent inhibitors of cancer invasion.

INTRODUCTION: Computer-aided drug design (CADD) is a computational approach used to discover, develop, and analyze drugs and active molecules with similar biochemical properties. Molecular simulation technology has significantly accelerated drug research and reduced manufacturing costs. It is an optimized drug discovery method that greatly improves the efficiency of novel drug development processes. AREASCOVERED: This review discusses the development of molecular simulations of effective cancer inhibitors and traces the main outcomes of in silico studies by introducing representative categories of six important anticancer targets. The authors provide views on this topic from the perspective of both medicinal chemistry and artificial intelligence, indicating the major challenges and predicting trends. EXPERT OPINION: The goal of introducing CADD into cancer treatment is to realize a highly efficient, accurate, and desired approach with a high success rate for identifying potent drug candidates. However, the major challenge is the lack of a sophisticated data-filtering mechanism to verify bottom data from mixed-quality references. Consequently, despite the continuous development of algorithms, computer power, and interface optimization, specific data filtering mechanisms will become an urgent and crucial issue in the future.

A Novel Fluorescent Probe for Selective Detection of Hydrazine and Its Application in Imaging.

In this work, a novel fluorescent probe with first-time-selected thiazepine backbone, TZPzine-1, was developed for selective detection of hydrazine in water samples and living cells. Chosen from our recent anti-cancer agents, TZPzine-1 inferred structurally based advantages of the optical adjustability and the hydrazine-trapping approach. It also showed applicable properties including high sensitivity (LOD = 50 nM), wide linear range (0-15 equiv.), high selectivity (especially from competing species), rapid response (within 20 min), and practical steadiness in various pH (6.0-11.0) and temperature (15-50 °C) conditions. To satisfy the interdisciplinary requirements in environmental toxicology, TZPzine-1 was successfully applied in water samples and living cells. We hope that the information in this work, as well as the concept of monitoring the nitrogen cycle, may be referable for future research on systematic management.

Formation of bimetallic metal-organic framework nanosheets and their derived porous nickel-cobalt sulfides for supercapacitors.

Metal-organic frameworks (MOFs) show great advantages as new kinds of active materials for energy storage. In this study, bimetallic metal-organic frameworks (Ni/Co-MOFs) with nanosheet-assembled flower-like structures were synthesized by etching Ni-MOF microspheres in a cobalt nitrate solution. It can be clearly observed that the amount of Co(NO3)2 and etching time play crucial roles in the formation of Ni/Co-MOF nanosheets. The Ni/Co-MOFs were used as electrode materials for supercapacitors and the optimized Ni/Co-MOF-5 exhibited the highest capacitances of 1220.2 F g-1 and 986.7 F g-1 at current densities of 1 A g-1 and 10 A g-1, respectively. Ni/Co-MOF-5 was further sulfurized, and the derived Ni-Co-S electrode showed a higher specific capacitance of 1377.5 F g-1 at a current density of 1 A g-1 and a retention of 89.4% when the current density was increased to 10 A g-1, indicating superior rate capability. Furthermore, Ni/Co-MOF-5 and Ni-Co-S showed excellent cycling stability, i.e. about 87.8% and 93.7% of initial capacitance can be still maintained after 3000 cycles of charge-discharge. More interestingly, the Ni/Co-MOF-5//AC ASC shows an energy density of 30.9 W h kg-1 at a power density of 1132.8 W kg-1, and the Ni-Co-S//AC ASC displays a high energy density of 36.9 W h kg-1 at a power density of 1066.42 W kg-1. These results demonstrate that the as-synthesized bimetallic Ni/Co-MOF nanosheets and their derived nickel-cobalt sulfides have promising applications in electrochemical supercapacitors.

Hierarchical core-shell SiO2@PDA@BiOBr microspheres with enhanced visible-light-driven photocatalytic performance.

To explore catalysts combining highly accessible specific surface areas with low recombination of the photo-induced electron-hole pairs, a novel SiO2@PDA@BiOBr composite photocatalyst with a hierarchical core-shell structure was prepared by a facile solvothermal method. The catalyst shows a superior performance on photodegradation of Rhodamine B under visible light irradiation, especially for SiO2@PDA-2@BiOBr with the reactant kinetics constant (k = 0.0487 min-1). The enhanced photocatalytic performance of SiO2@PDA-2@BiOBr was ascribed to the decreased band-gap, higher surface area, and effectively photo-generated electron-hole pairs by the introduction of polydopamine (PDA). In addition, the photocatalytic degradation is initiated by ˙O2- derived from dye photosensitization and h+ from the BiOBr. Cyclic experiments also indicate that the SiO2@PDA-2@BiOBr is reusable during the photodegradation process. The hierarchical core-shell SiO2@PDA@BiOBr photocatalyst will provide a theoretical model for the development of physical chemistry and structural properties of BiOBr-based composites to enhance the photocatalytic performances.

High-performance supercapacitors of Cu-based porous coordination polymer nanowires and the derived porous CuO nanotubes.

Electrode materials for supercapacitors with one-dimensional porous nanostructures, such as nanowires and nanotubes, are very attractive for high-efficiency storage of electrochemical energy. Herein, ultralong Cu-based porous coordination polymer nanowires (copper-l-aspartic acid) were used as the electrode material for supercapacitors, for the first time. The as-prepared material exhibits a high specific capacitance of 367 F g-1 at 0.6 A g-1 and excellent cycling stability (94% retention over 1000 cycles). Moreover, porous CuO nanotubes were successfully fabricated by the thermal decomposition of this nanowire precursor. The CuO nanotube exhibits good electrochemical performance with high rate capacity (77% retention at 12.5 A g-1) and long-term stability (96% retention over 1000 cycles). The strategy developed here for the synthesis of porous nanowires and nanotubes can be extended to the construction of other electrode materials for more efficient energy storage.

A hierarchical NiO/NiMn-layered double hydroxide nanosheet array on Ni foam for high performance supercapacitors.

A hierarchical NiO/NiMn-LDH nanosheet array on Ni foam was prepared via a facile two-step approach and exhibited a high specific capacitance (937 F g-1 at 0.5 A g-1) and good cycling stability (91% retention after 1000 cycles at 5 A g-1). The improved electrochemical performance is benefited from the synergistic properties of hierarchical NiO/LDH nanosheet composites on a conductive substrate.

Chemical Sensors Based on Metal-Organic Frameworks.

Metal-organic frameworks (MOFs) as chemical sensors have developed rapidly in recent years. There have been many papers concerning this field and interest is still growing. The reason is that the specific merits of MOFs can be utilized to enhance sensitivity and selectivity by various energy/charge transfers occurring among different ligands, ligand, and metal centers, such as from ligands to metal centers or metal centers to ligands, as well as from MOF skeletons to guest species. This review intends to provide an update on recent progress in various applications of different MOF-based sensors on the basis of their luminescent and electrochemical responses towards small molecules, gas molecules, ions (cations and anions), pH, humidity, temperature, and biomolecules. MOF-based sensors function by utilizing different mechanisms, including luminescent responses of "turn-on" and "turn-off", as well as electrochemical responses.

In situ growth of ZIF-8 nanocrystals on layered double hydroxide nanosheets for enhanced CO2 capture.

A hexagonal nanosheet LDH@ZIF-8 composite was fabricated by in situ growth of ZIF-8 on Zn-Al LDH without adding any zinc precursor, and exhibited a CO2 adsorption capacity of 1.0 mmol g(-1) at room temperature and 1 bar, which was significantly higher than that of pure Zn-Al LDH or ZIF-8, indicating a synergy between ZIF-8 and Zn-Al LDH.

MOF-derived hierarchical double-shelled NiO/ZnO hollow spheres for high-performance supercapacitors.

Nanorods-composed yolk-shell bimetallic-organic frameworks microspheres are successfully synthesized by a one-step solvothermal method in the absence of any template or surfactant. Furthermore, hierarchical double-shelled NiO/ZnO hollow spheres are obtained by calcination of the bimetallic organic frameworks in air. The NiO/ZnO hollow spheres, as supercapacitor electrodes, exhibit high capacitance of 497 F g(-1) at the current density of 1.3 A g(-1) and present a superior cycling stability. The superior electrochemical performance is believed to come from the unique double-shelled NiO/ZnO hollow structures, which offer free space to accommodate the volume change during the ion insertion and desertion processes, as well as provide rich electroactive sites for the electrochemical reactions.

Enhanced photocatalytic performance of BiOBr/NH2-MIL-125(Ti) composite for dye degradation under visible light.

Metal-organic frameworks (MOFs) are considered as suitable materials for various applications in the area of photocatalysis. On the other hand, 2D BiOBr materials are efficient for the photodegradation of organic dyes under visible light illumination. In this work, BiOBr/NH2-MIL-125(Ti) composite photocatalysts with different NH2-MIL-125(Ti) content were prepared by incorporating NH2-MIL-125(Ti) with BiOBr using a co-precipitation method. A series of characterizations confirmed the strong synergistic effect between BiOBr and NH2-MIL-125(Ti). In rhodamine B (RhB) degradation experiments, the composite photocatalyst with a mass percent of 7 wt% NH2-MIL-125(Ti) exhibited an improved photocatalytic activity compared to pristine BiOBr and NH2-MIL-125(Ti). Furthermore, the enhanced photocatalytic performance under visible light illumination could be attributed to the Ti3+-Ti4+ intervalence electron transfer and synergistic effect between NH2-MIL-125(Ti) and BiOBr, and also resulted in a separation efficiency of photo-generated electron-hole pairs during the photocatalytic reaction. This study can open up numerous opportunities for the development of various MOF-based visible light photocatalysts when combined with 2D bismuth oxyhalide materials for applications in environmental cleaning.