MB38(M=Be and Zn): A Quasi-Planar Structure Rather Than a Core-Shell Octahedral Borospherene Structure.

In a recent paper (ChemPhysChem, 2023, 24, e202200947), based on the results computed using DFT method, the perfect core-shell octahedral configuration Be@B38 and Zn@B38 was reported to be the global minima of the MB38(M=Be and Zn) clusters. However, this paper presents the lower energy structures of MB38(M=Be and Zn) clusters as a quasi-planar configuration, the Be atom is found to reside on the convex surface of the quasi-planar B38 isomer, while the Zn atom tends to be attached to the top three B atoms of the quasi-planar B38 isomer. Our results show that quasi-planar MB38(M=Be and Zn) at DFT method have lower energy than core-shell octahedral configuration M@B38(M=Be and Zn). Natural atomic charges, valence electron density, electron localization function (ELF) analyses identify the MB38(M=Be and Zn) to be charge transfer complexes (Be2+B38 2-and Zn1+B38 1-) and suggest primarily the electrostatic interactions between doped atom and B38 fragment. The photoelectron spectra of the corresponding anionic structures were simulated, providing theoretical basis for future structural identification.

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The convergent cross mapping (CCM) is a method to analyze causality of nonlinear time series variables. Different from the traditional linear system analysis method, CCM gets historical information based on their state space reconstruction. The presence of causality can be confirmed when the estimated values perform convergent with time series extension. Here, we introduced the develop-ment history of CCM and its advantages over the traditional Granger causality test, and elaborated the principle, algorithm process, and implementation approach. As a system analysis method aiming at the coupling relationship between variables from weak to moderate, CCM can effectively solve the complex causality among nonlinear multivariable in ecosystems. When it is applied to the causality analysis of multi-point time series variables with spatial information, the spatial autocorrelation among points should be fully considered and combined with the method that can remove the spatial correlation between variables and sequences, so as to ensure more accurate causality analysis using CCM and more convincing results.

Investigation of the pharmacodynamic substances in dahuang zhechong pill that inhibit energy metabolism.

ETHNOPHARMACOLOGICAL RELEVANCE: Dahuang Zhechong pill (DHZCP) is a commonly used traditional Chinese medicine for the treatment of hepatocarcinoma. AIM OF THE STUDY: Previous studies have found that DHZCP can exert anti-hepatocarcinoma effects and reverse drug resistance by inhibiting energy metabolism. The goal of this study was to further explore the pharmacodynamic substances that inhibit energy metabolism. METHODS: The components of DHZCP absorbed into plasma were identified by UHPLC-Q-TOF-MS/MS. The Swiss and STITCH databases were used for target collection. The DAVID database was used for pathway enrichment analysis. Cytoscape software was used for network construction. The CCK-8 method detected cell viability. Chemiluminescence was used to detect ATP levels. RESULTS: A total of 89 components absorbed into plasma were identified by UHPLC-Q-TOF-MS/MS. Based on this, 24 potential pharmacodynamic substances were selected by network pharmacology. Among them, 11 components such as rhein can significantly inhibit ATP levels. CONCLUSIONS: Rhein, emodin, chrysophanol, hypoxanthine, baicalein, baicalin, wogonoside, acteoside, formononetin, isoliquiritigenin, and glycyrrhizic acid were the pharmacodynamic substances responsible for inhibition of energy metabolism of DHZCP.

Hierarchically Nanostructured Fe3O4/C Composite as a Promising Magnetic Targeted Drug Nanocarrier.

Nanostructured Fe3O4/C composites are very attractive for high-performance magnetic targeted drug carriers. Herein, Fe3O4/C composite nanospheres with good dispersity are prepared by a simple one-step hydrothermal synthesis and subsequent heat treatment in Ar. The composite nanospheres consist of clustered primary nanoparticles, and exhibit a hierarchical architecture with a high specific surface area of 119.3 m² g-1. The Fe3O4/C composite nanospheres show a high saturation magnetization value of 101 emu g-1 and good biocompatibility. In particular, the composite nanospheres deliver a large loading content (85.8%) of epirubicin hydrochloride (EPI), resulting from their unique composition and microstructure. More importantly, the release of EPI from the EPI-loaded magnetic carrier (Fe3O4/C-EPI) may be enhanced by both a slightly acidic environment and a rotating magnetic field induced by a simple motor-driven magnet system. The above favorable properties make the hierarchical Fe3O4/C composite sample a promising candidate for magnetic targeting nanocarriers of EPI.

[Effect of PKF118-310 on Cell Cycle and Proliferation of K562 Cells and Its Mechanism].

UNLABELLED: Objetive: To investigate the effects of PKF118-310 on cell cycle and proliferation of K562 cell lines and its mechanism. METHODS: After treatment of PKF118-310 with different concentration, the proliferation inhibition on K562 cell lines was detected by MTT, the existance of ß-catenin and TCF-4 in the cells was observed by immunohistochemistry. The change of the cell cycle was detected by flow cytometry. The expressions of caspase-3, ß-catenin, TCF and BCL-9 were detected by Western blot. RESULTS: PKF118-310 can inhibit the proliferation of K562 cell line by S phase blocking. The ß-catenin and TCF in the cells were observed by immunohistochemistry. After treating this cell line with PKF118-310 of different concentrations for 72 h, the expression level of caspase-3 increased, the expression levels of ß-catenin, TCF and BCL-9 significantly decreased. CONCLUSION: PKF118-310 induces cycle arest of K562 cells at the S phase and inhibits the proliferation of these cells through decreasing ß-catenin/TCF/BCL-9 thrascriptional activity.

[Mechanism of cinnamic aldehyde-inducing apoptosis of chronic myeloid leukemic cells in vitro].

The aim of this study was to investigate the apoptosis-inducing effect of cinnamic aldehyde (CA) on chronic myeloid leukemic (CML) cells and its mechanism. K562 cells and primary bone marrow mononuclear cells (MNC) from patients with CML were treated by various concentrations of CA. Flow cytometry was employed to measure the apoptosis of K562 cells and primary CML bone marrow MNC. Western blot was used to determine the expression of C-MYC and the phosphorylation of CrkL in K562 cells, and real-time polymerase chain reaction (real-time PCR) was used to quantify the expression of BCR-ABL mRNA in K562 cells. The results indicated that CA induced the apoptosis of K562 cells in a time- and dose-dependent manner. CA induced apoptosis of CML MNC dose-dependently. CA inhibited the expression of BCR-ABL mRNA and C-MYC, reduced CrkL phosphorylation levels in K562 cells. It is concluded that CA induces apoptosis of CML cells in vitro. Down-regulation of the expression and function of BCR-ABL may be one of its most important anti-leukemia mechanisms.