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关键词： 1,2,3-triazole derivatives   Single-crystal X-ray diffraction   Click reaction   DFT   Hirshfeld surface analysis   Molecular docking studies  

摘要：

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  Novel triazole-acetylamino benzoic acid derivatives were synthesized via CuAAC and characterized.
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  Single-crystal XRD revealed distinct crystal systems with stabilizing hydrogen-bond networks and intermolecular interactions.
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  Hirshfeld surface analysis and 2D fingerprint plots confirmed dominant H‧‧‧H and N‧‧‧H contacts in crystal packing.
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  DFT, MEP, and Mulliken studies provided insight into stability, reactivity, and charge distribution.
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  Molecular docking, ADME, and PASS analyses suggested potential multifunctional biological activity.

关键词： 1,2,4-oxadiazole   Crystal structure   Synthesis   Dinitromethyl   Energetic compounds  

摘要：

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  Fluorinated liquid 4 shows supercooling, low m.p. (−2.2 °C), and good GAP compatibility.
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  Non-metal salts 3b-d are insensitive (IS ≥ 39 J) with theoretical detonation velocity up to 8872 m/s.
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  Crystal structures reveal dihedral angles and H-bond networks affecting thermal stability and sensitivity.
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  As a plasticizer, compound 4 outperforms Bu-NENA and NG in safety and theoretical detonation performance, with comparable I_sp.

关键词： Excited state intramolecular proton transfer   High-lying reverse intersystem crossing   OLEDs   TD-DFT  

摘要： Materials that simultaneously enable excited-state intramolecular proton transfer (ESIPT) and high-lying reverse intersystem crossing (hRISC) can effectively circumvent the energy transfer challenges in white organic light-emitting diodes (WOLEDs) while offering high exciton utilization, making them ideal candidates for multi-emissive layers in WOLEDs. This study systematically investigates the ESIPT and hRISC properties of 2-(benzo[d]thiazol-2-yl)-4-(pyren-1-yl)phenol (PyHBT) and their solvent effects using density functional theory/time-dependent DFT (DFT/TD-DFT). Solvents exert a minor influence on this process, but fluorescence intensity is positively correlated with polarity. Hole-electron analysis indicates that the charge transfer characteristics of Enol*-form emission result in lower fluorescence intensity compared to Keto*-form emission, and the Enol* forms are more conducive to reverse intersystem crossing (RISC). The pronounced separation of HOMO-LUMO further confirms its hRISC potential. The smaller Enol*-form singlet-triplet energy gap indicates that hRISC occurs between S₁ and T₃ states, with its rate decreasing as solvent polarity increases. Collectively, this study deepens the comprehension of synergistic ESIPT-hRISC mechanism and offers valuable guidelines for designing next-generation WOLED materials.

关键词： Triazole   Click chemistry   Thiazole   Antibacterial activity   Antiadipogenic activity   Molecular docking   ADME analysis  

摘要：

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  The synthesis of (1-((2-chlorothiazol-5-yl)methyl)-1H-1,2,3-triazol-4-yl)methanol and their derivatives, obtained in good yield.
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  FTIR, NMR, HRMS and single crystal XRD has been examined.
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  In-vitro antibacterial and antiadipogenic property explored.
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  Receptor-ligand interaction and ADME analysis performed.

关键词： Triple-Negative Breast Cancer   Mitochondrial biogenesis   Baicalein   PGC-1α   RBM43  

摘要：

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  Baicalein reduces mitochondrial biogenesis and function in TNBC cells without altering PGC-1α mRNA levels.
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  Baicalein upregulates RBM43, which is required to decrease PGC-1α protein.
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  Silencing RBM43 restores PGC-1α protein levels, mtDNA content, and cellular ATP production in Baicalein-treated cells.

摘要： Molybdenum (Mo) has emerged as a promising barrier material for advanced interconnect technology nodes owing to its low resistivity and process compatibility. However, the chemical mechanical polishing (CMP) of Mo presents significant challenges, including the control of static etching rate (SER) and removal rate (RR), as well as the suppression of galvanic corrosion with copper (Cu). This study introduces a novel composite corrosion inhibitor composed of 1,2,4-triazole (TAZ) and potassium molybdate (K₂MoO₄) to mitigate corrosion. The optimized slurry achieves an ultra-low Mo SER (<2 Å/min) and a low RR (52.3 Å/min), while maintaining the Cu/Mo corrosion potential difference below 20 mV, thereby effectively limiting galvanic corrosion. Through X-ray photoelectron spectroscopy (XPS), electrochemical impedance spectroscopy (EIS), and theoretical calculation, it was revealed that the two inhibitors play complementary roles: TAZ exhibits chemical adsorption on the Mo and MoO₂ surfaces, thereby preventing reactions with the oxidant. K₂MoO₄ operates through multiple mechanisms: chemical adsorption on MoO₂, suppression of MoO₃ dissolution, and a redox reaction with metallic Mo. The abundant MoO₂ produced by K₂MoO₄ further provides additional adsorption sites for both inhibitors, jointly enhancing surface passivation.

关键词： Drug delivery   Teriparatide   Core-shell microspheres   Osteoporosis   Pulsatile release  

摘要： Teriparatide is a representative anabolic agent for the treatment of osteoporosis; however, its therapeutic efficacy relies on intermittent exposure, necessitating frequent administration and thereby limiting long-term patient compliance. To address this limitation, we developed a programmable pulsatile delivery platform based on uniform core-shell microspheres fabricated via a W₁/O/W₂ double-emulsion process combined with premix membrane emulsification (PME). Through precise regulation of polymer phase separation, teriparatide is preferentially localized within the microsphere core. Core-shell microspheres constructed with PLLA shells of 7, 36, and 78 kDa exhibit well-defined pulsatile release profiles in vitro, each generating a major release event at approximately 7, 14, and 21 days, respectively, with about 40% of the loaded drug discharged during each pulse. In ovariectomized mice, a single administration of the combined microsphere combination formulation enhances bone formation, suppresses bone resorption, and markedly restores trabecular bone microarchitecture over a one-month treatment period, achieving therapeutic outcomes comparable to those of weekly teriparatide solution injections. Collectively, these findings demonstrate that PME-assisted phase separation core-shell microspheres enable synchronized and temporally programmable pulsatile delivery of teriparatide, offering a versatile platform for long-acting peptide therapeutics in osteoporosis management.

摘要： The high-resolution infrared spectrum of the ν₂₆ band of trans-1,3-pentadiene near 1003 cm⁻¹ has been observed under supersonic jet-cooled conditions. The spectrum was assigned and fit using a standard asymmetric top Hamiltonian, though it was necessary to include two sub-bands to account for splitting observed in the rotational structure of the spectrum, likely due to the presence of a methyl rotor in the molecule. The spectral assignment was aided by quantum chemical calculations, which were used to predict vibrational frequencies and excited state rotational constants. The calculated vibrational frequencies were used to update the vibrational assignment of trans-1,3-pentadiene where there were discrepancies between the previous vibrational assignment and present computational predictions. The spectroscopic constants derived from the jet-cooled data were also used to create a simulated spectrum at 300 K which showed good agreement with a previously measured room temperature spectrum of this band at high resolution. This work provides a foundation for future studies that explicitly include the methyl rotor in analyzing the rotational structure of the ground and excited states of this vibrational band.

关键词： Combined exposure to arsenic and lipid   Endothelial dysfunction   Endothelial progenitor cells   Caveolin-1   Arsenic  

摘要：

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  EPCs can repair VED caused by the combined exposure to arsenic and lipid.
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  Cav-1 is a pivotal protein which has comparable effects as EPCs injection.
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  Cav-1 was found linked to vascular disease through the high urinary arsenic.