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Context: DNAN/DNB cocrystals, as a newly developed type of energetic material, possess superior safety and thermal stability, making them a suitable alternative to traditional melt-cast explosives. Nonetheless, an exploration of the thermal degradation dynamics of the said cocrystal composite has heretofore remained uncharted. Consequently, we engaged the ReaxFF/lg force field modality to delve into the thermal dissociation processes of the DNAN/DNB cocrystal assembly across a spectrum of temperatures, encompassing 2500, 2750, 3000, 3250, and 3500 K.

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Design, synthesis, and in vitro antitumor evaluation of novel benzimidazole acylhydrazone derivatives.

Mol Divers

January 2025

State Key Laboratory of Green Pesticide, Key Laboratory of Green Pesticide and Agricultural Bioengineering, Ministry of Education, Center for R&D of Fine Chemicals of Guizhou University, Guiyang, Guizhou, 550025, People's Republic of China.

This study focuses on the design, synthesis, and evaluation of benzimidazole derivatives for their anti-tumor activity against A549 and PC-3 cells. Initial screening using the MTT assay identified compound 5m as the most potent inhibitor of A549 cells with an IC of 7.19 μM, which was superior to the positive agents 5-Fluorouracil and Gefitinib.

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Treponema denticola major surface protein (Msp): a key player in periodontal pathogenicity and immune evasion.

Arch Microbiol

January 2025

Department of Stomatology, The Second Affiliated Hospital, Hengyang Medical College, University of South China, Hengyang, 421001, Hunan, China.

Treponema denticola, a bacterium that forms a "red complex" with Porphyromonas gingivalis and Tannerella forsythia, is associated with periodontitis, pulpitis, and other oral infections. The major surface protein (Msp) is a surface glycoprotein with a relatively well-established overall domain structure (N-terminal, central and C-terminal regions) and a controversial tertiary structure. As one of the key virulence factors of T.

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Unlocking the Key to Photocatalytic Hydrogen Production Using Electronic Mediators for Z-Scheme Water Splitting.

J Am Chem Soc

January 2025

State Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, PR China.

A prevalent challenge in particulate photocatalytic water splitting lies in the fact that while numerous photocatalysts exhibit outstanding hydrogen evolution reaction (HER) activity in organic sacrificial reagents, their performance diminishes markedly in a Z-scheme water splitting system using electronic mediators. This underlying reason remains undefined, posing a long-standing issue in photocatalytic water splitting. Herein, we unveiled that the primary reason for the decreased HER activity in electronic mediators is due to the strong adsorption of shuttle ions on cocatalyst surfaces, which inhibits the initial proton reduction and results in a severe backward reaction of the oxidized shuttle ions.

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The low sulfur selectivity of Fe-based HS-selective catalytic oxidation catalysts is still a problem, especially at a high O content. This is alleviated here through anchoring FeO nanoclusters on UiO-66 via the formation of Fe-O-Zr bonds. The introduced FeO species exist in the form of Fe and Fe.

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