课程文献中心 更多>>

关键词： 1,2,4-triazole-3-thiol   Anticancer activity   In-vitro study   MD simulation   Molecular docking   p53-MDM2 inhibitors  

摘要： Cancer remains the second leading cause of death globally, primarily because of the shortcomings of existing treatments, which include early drug resistance, metastasis, inadequate pharmacokinetics, and systemic toxicity. Small-molecule inhibitors that target the interaction of MDM2 and p53 show promise for reactivating p53 function and suppressing tumor growth. In this study, we designed, produced, and evaluated a number of 2-(4-((2,4-difluorobenzylidene)amino)-5-mercapto-4H-1,2,4-triazol-3-yl)phenol derivatives as possible anticancer agents utilizing both in silico and in vitro approaches. All obtained compounds showed effective binding interactions, as evidenced by their high docking scores. Molecular dynamics (MD) simulations validated the structural stability, compactness, and rigidity of the most active molecule during a 100 ns time period. ADMET predictions indicated good pharmacokinetic parameters and low toxicity profiles, whereas DFT investigates validated the compounds' reactive features and electronic compatibility for biological activity. The structures of the synthesized compounds were confirmed through ¹H NMR, ¹³C NMR, IR, and ESI-MS analyses. The anticancer activity in vitro was assessed using the MTT assay on MCF-7 and A549 cell lines. Of all the compounds tested, compound 8D, N-(benzo[d]thiazol-2-yl)-2-((4-((2,4-difluorobenzylidene)amino)-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide, exhibited the strongest activity against MCF7 & A549 cells, with an IC₅₀ value of 7.56 & 7.22 μM respectively. This study identifies a new class of small-molecule inhibitors that interact with p53 and MDM2, characterized by low toxicity and high efficacy, which could be turned into anticancer drugs. These findings are essential for medicinal chemists and researchers working on the discovery of anticancer medicines.

关键词： Mica   Quartz   NOPDA   Selective reverse flotation separation   Selective adsorption  

摘要：

• •
  A new collector, N-Oleyl-1, 3-propanediamine (NOPDA), has strong collecting power and excellent selectivity.
• •
  NOPDA achieves effective separation of mica and quartz using a low dosage a 0.016 mmol/L at pH 2.5.
• •
  NOPDA preferentially adsorbs onto mica surfaces through hydrogen bonding and electrostatic interactions.
• •
  NOPDA is demonstrated as a new flotation collector for the mica surface with high-efficiency separation.

摘要： Metabolic chemical reporters (MCRs) bearing bio-orthogonal handles, such as Ac₄GalNAz, are indispensable for glycan detection but notoriously generate non-specific, non-enzymatic S-linked glyco-conjugation, severely compromising specificity. Here, we developed a series of partially protected GalNAz derivatives with different chain lengths at the 1,6-positions to comprehensively evaluate and screen a potential MCR for glycan labeling detection. Our results demonstrated that 1,6-Val₂GalNAz enable to label glycoproteins at lower concentrations without generating unexpected S-glyco-modification. Moreover, the label signals from 1,6-Val₂GalNAz were mainly in the form of O-linked glycans. Of note, in live zebrafish, 1,6-Val₂GalNAz not only could robustly label glycoproteins in a time dependent manner, but also exhibited highly selective labeling ability in intestine and gill. Taken together, we concluded that 1,6-Val₂GalNAz was an efficient and selective MCR in metabolic labeling no matter in vitro and in vivo, providing a possibility to label sensitive cells at a lower and safety concentration.

关键词： Delocalized photon subtraction operation   Phase estimation   SU(1,1) in terferometer  

摘要： We propose a theoretical scheme to enhance the precision of phase measurement using intensity detection by implementing a delocalized photon subtraction operation (D-PSO) within an SU(1,1) interferometer, where the coherent state and the vacuum state serve as input states. We compare the phase sensitivity and quantum Fisher information of the D-PSO with those of the localized photon subtraction operation (L-PSO) under both ideal and photon-loss conditions. The D-PSO improves the measurement precision of the SU(1,1) interferometer and strengthens its robustness against internal photon loss. It can also integrate the advantages and surpass the performance of the L-PSO when applied in dual modes. Furthermore, by comparing the standard quantum limit, Heisenberg limit, and quantum Cramé r-Rao bound (QCRB), we find that the phase sensitivity of the D-PSO approaches the QCRB, demonstrating strong resistance to internal loss. These results provide a theoretical foundation for advancing quantum precision measurement.

关键词： CdZnTe   Defect complexes   Magnetic impurity subsystem   Persistent conductivity change   Pulsed magnetic field  

摘要： The influence of Zn content on the magnetic and electrical properties of Cd_1-xZn_xTe crystals is investigated. Increasing Zn concentration leads to the emergence of weak ferromagnetism associated with defect-related magnetic clusters. Crystals exhibiting this magnetic response demonstrate a persistent increase in conductivity by up to three orders of magnitude after exposure to pulsed magnetic field. Long-term self-oscillatory conductivity dynamics with characteristic times of ∼20 h are observed. The effects correlate with the presence of Fe-containing defect complexes and are attributed to magnetically stimulated reconfiguration of metastable defect states acting as deep traps. The results reveal a coupling between the magnetic impurity subsystem and charge transport, enabling controlled modification of electrical properties in Cd_1-xZn_xTe.

摘要： Metabolic chemical reporters (MCRs) bearing bio-orthogonal handles, such as Ac4GalNAz, are indispensable for glycan detection but notoriously generate nonspecific, non-enzymatic S-linked glyco-conjugation, severely compromising specificity. Here, we developed a series of partially protected GalNAz derivatives with different chain lengths at the 1,6-positions to comprehensively evaluate and screen a potential MCR for glycan labeling detection. Our results demonstrated that 1,6-Val2GalNAz enable to label glycoproteins at lower concentrations without generating unexpected S-glyco-modification. Moreover, the label signals from 1,6-Val2-GalNAz were mainly in the form of O-linked glycans. Of note, in live zebrafish, 1,6-Val2GalNAz not only could robustly label glycoproteins in a time dependent manner, but also exhibited highly selective labeling ability in intestine and gill. Taken together, we concluded that 1,6-Val2GalNAz was an efficient and selective MCR in metabolic labeling no matter in vitro and in vivo, providing a possibility to label sensitive cells at a lower and safety concentration.

关键词： Mixed spin Ising model   Random crystal field   Re-entrance   Staggered susceptibility   Total susceptibility  

摘要： We present a comprehensive investigation of the static magnetic response of a mixed spin-1/2 and spin-1 ferrimagnetic Ising model in the presence of a bimodal fluctuating crystal field within mean field theory. Temperature- and anisotropy-driven scans reveal the presence of re-entrant ferrimagnetic ordering, first-order transitions, tricritical and isolated critical points induced by crystal field fluctuations. The fluctuation parameter $\alpha$ is demonstrated to play a decisive role in shaping re-entrant structures and modifying the stability of ferrimagnetic phases. The analysis focuses on the staggered susceptibility ${\chi }_s$ and the total susceptibility ${\chi }_t$, which play distinct roles in characterizing the magnetic properties of the system. We show that ${\chi }_s$, associated with the principal ferrimagnetic order parameter, diverges at second-order transitions and tricritical points. The critical and multicritical behavior of ${\chi }_t$ is characterized by a discontinuity. Both ${\chi }_s$ and ${\chi }_t$ display finite jumps near first-order transition points. By scanning various values of t

关键词： Antimicrobial activity   Cadmium(II) coordination polymer   Hirshfeld surface analysis   μ3-tartrate bridging ligand  

摘要： A new chiral cadmium(II) coordination polymer, poly[[[1,10-phenanthroline-κ²N,N′]cadmium(II)]-μ₃-tartrato-κ²O,O′:κO′:κO″] ([Cd(ta)(phen)]ₙ), was synthesized using 1,10-phenanthroline and tartaric acid as ligands. The compound was prepared under mild solution conditions and characterized by single-crystal X-ray diffraction, FT-IR, Raman, UV–Vis spectroscopy, thermal analysis, SEM–EDS, BET, Powder X-ray diffraction (PXRD), and Hirshfeld surface analysis. Single-crystal XRD confirmed a two-dimensional layered structure with a distorted seven-coordinate Cd(II) centre, stabilized by both classical and non-classical hydrogen bonds as well as π–π stacking interactions. PXRD analysis confirmed that the bulk sample retains phase purity consistent with the single-crystal structure. Elemental mapping via SEM–EDS demonstrated uniform distribution of Cd, N, C, and O atoms. Hirshfeld surface and fingerprint plots revealed dominant H···O and H···H interactions, highlighting the role of non-covalent forces in crystal packing. Importantly, antimicrobial studies revealed strong inhibitory effects of [Cd(ta)(phen)]ₙ against Candida albicans, Escherichia coli, and Bacillus subtilis, outperforming individual precursors and suggesting synergistic effects. The results underscore the potential of this compound as a multifunctional material with promising applications in antimicrobial and bioinorganic chemistry.

关键词： GeoShapley   Land surface temperature   Machine learning   Urban functional zones   Urban heat island  

摘要： Although numerous researches have explored how urban influencing factors influences land surface temperature (LST), comparatively limited attention has been given to analyses based on urban functional zones (UFZs), especially those that investigate and contrast the driving mechanisms between daytime and nighttime conditions. Furthermore, numerous studies have analyzed this driving mechanism using interpretable machine learning methods that typically rely on the standard SHAP framework, yet this approach overlooks the inherent spatial dependency. In our study, high-resolution daytime and nighttime thermal infrared data from SDGSAT-1 were integrated with multi-source urban datasets for Fuzhou, China. An interpretable integrated XGBoost-GeoShapley framework was applied to comprehensively investigate the determinants of LST during summer daytime and nighttime among six predominant UFZs. The results reveal a fundamental daytime and nighttime shift in thermal drivers: built-environment indices dictate daytime sensible heat accumulation, whereas ecological factors dominate nocturnal latent heat cooling. Simultaneously building density acts as a severe daytime warmer but transitions to a relative nocturnal cooler in dense commercial cores due to the urban canyon mutual shading effect. Furthermore, ecological cooling demonstrates a biological threshold. Crucially, GeoShapley analysis uncovers that spatial interaction effects are substantially stronger at night, accounting for 38.2% of the integrated zone, with residential zones reaching 33.6%. This research establishes a spatially explicit analytical framework to unravel the multifactorial influences shaping the urban thermal environment and delivers scientific evidence that supports the development of spatially and temporally adaptive strategies for urban heat mitigation and planning.

摘要： Graphical abstract