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This study aimed to examine factors, healthcare utilization, and medical costs associated with potentially inappropriate use of benzodiazepines in persons living with HIV (PLWH). We used big data from Medicare claims in 2017. Potentially inappropriate use of benzodiazepines was defined as having any benzodiazepine claims in individuals 65+ years or having benzodiazepine claims for more than four weeks in individuals 18–64 years. Logistic regressions, zero-inflated negative binomial regressions, and generalized linear models were used. This study included 1,211 PLWH and 235 (19.41%) had potentially inappropriate use of benzodiazepines. PLWH who were 65+ years (OR: 0.56; 95% CI: 0.33, 0.96), non-Hispanic blacks (OR: 0.29; 95% CI: 0.20, 0.41), or Hispanics (OR: 0.55; 95% CI: 0.35, 0.88) were less likely to use benzodiazepines inappropriately. PLWH who had potentially inappropriate use of benzodiazepines had more inpatient (IRR: 1.46; 95% CI: 1.10, 1.94), outpatient (IRR: 1.14; 95% CI 1.02, 1.28), and emergency room (IRR: 1.32; 95% CI: 1.03, 1.68) visits. Potentially inappropriate use of benzodiazepines was associated with higher total (β: 0.16; 95% CI: 0.07, 0.25), Medicare (β: 0.18; 95% CI: 0.07, 0.28), and out-of-pocket (β: 0.21; 95% CI: 0.05, 0.36) costs. This study provides real-world evidence to support deprescribing benzodiazepines in PLWH. [ABSTRACT FROM AUTHOR]

Cystatin plays a crucial role in immune evasion by parasites. It regulates diverse immune response processes, such as antigen presentation, cytokine and NO production, and phagocytosis. In recent years, an increasing number of parasite cystatins have been identified and studied for the treatment of inflammatory diseases. In contrast, cystatin from Spirometra erinaceieuropaei has received limited research attention. The objective of this study was to utilize bioinformatics tools and molecular biology techniques to predict the biological properties and obtain a recombinant cystatin analogue from Spirometra erinaceieuropaei (SeCystatin). The SeCystatin gene consists of 417 bp and encodes a putative 100-amino acid protein. The predicted molecular weight and isoelectric point of SeCystatin were 10.89 kDa and 6.82, respectively; SeCystatin possesses 12 phosphorylation sites and five post-translational modification sites but has no signal peptide and transmembrane region. The secondary structure of SeCystatin consists of one α-helix, four β-folds and six coils. It also possesses a cystatin-specific conserved domain, QxVxG, which is positioned at the boundary between the first and second β-folds, thereby demonstrating the characteristic features of type I cystatin. In the context of molecular evolution, SeCystatin demonstrates the highest level of evolutionary similarity to Schistocephalus solidus. The SeCystatin gene was fully synthesized, and the recombinant plasmid pET-30a (+)-SeCystatin was constructed to express the target protein in Escherichia coli BL 21. Recombinant SeCystatin was successfully induced for expression by IPTG and subsequently purified using affinity chromatography (Ni-IDA). Our study provides a solid foundation for further studies on the biological functions of SeCystatin. [ABSTRACT FROM AUTHOR]

The reaction kinetics of nitric oxide (NO) with 2-hydroxyethyl radical (CH2CH2OH) radical was investigated over a wide temperature range of 200–1300 K and a pressure range of 1.0 × 10−4 –1.0 × 102 bar. Eight reactions channels were explored at G4 and CCSD(T)/cc-pVTZ // B3LYP/6–311++G(d, p) levels of theory, which consist of the same first step involving the formation of a adduct IM1 (ONCH2CH2OH) barrierlessly in the entrance channel. The channel producing P1 (CH2O and CH2NOH) were confirmed to be the most favourable over the calculated temperature range. RRKM – CVT method with Eckart tunnelling correction was employed to calculate the temperature-, pressure-dependent rate coefficients and yield of the most favourable reaction channels. The computed total rate coefficients agreed well with the available literature results. The individual and total rate coefficients showed negative temperature dependences. The reaction forming IM1 was dominated at low temperature and high-pressure conditions with a yield above 0.9 at the temperature less than 350 K and the pressure greater than 3 bar; while the channel producing P1 was dominated at high temperature and low pressure with a yield above 0.9 at the temperature higher than 1100 K and the pressure lower than 10−2 bar. [ABSTRACT FROM AUTHOR]

The reactions of XO 2 ∙ (X = CH3, H) with C2H5OH were investigated over the temperature range of 300–1500 K. The geometries of the stationary points were optimised at the MP2/aug-cc-pVTZ level and the energetics were refined at the CCSD(T)/aug-cc-pVTZ and the QCISD(T)/cc-pVTZ levels of theory. Six possible hydrogen abstraction channels were explored and it showed that the channels producing XO2H and CH3CHOH were favourable. The stable prereactive complexes were identified and their role was considered in the rate coefficient calculations. The rate coefficients have positive temperature dependence and the tunneling effect is more important at low temperature than at high temperature. [ABSTRACT FROM AUTHOR]

The partial discharge in SF6-insulated equipment produces characteristic decomposition products: SO2 and H2S. The characteristic decomposition products vastly speed up the process of discharge faults. Based on density functional theory (DFT) calculation, single layer Pd-doped MoS2 (Pd-MoS2) is adopted as the adsorbent to adsorb SO2 and H2S to ensure the operational stability of SF6-insulated equipment. The adsorption energy, charge transfer and structure parameters of SF6, H2S, and SO2 adsorption on the Pd-MoS2 monolayer are analysed to find the most stable adsorption structure. The molecular orbital theory, total density of states and partial density of states are studied to analyse the adsorption mechanism. The results show that Pd-MoS2 adsorbent possesses high catalytic activity and excellent adsorption performance to H2S and SO2 by strong chemical adsorption. This study is of great significance to ensure the operational stability of SF6-insulated equipment by removing these characteristic decomposition products. [ABSTRACT FROM AUTHOR]

The effects of deoxynivalenol in different dose including 100, 200, 500, 1000, and 1500 µg/L on primary cranial osteoblasts from fetal mice were investigated. Fluorescence staining, flow cytometric measurement, 3-(4,5-dimethylthiazol 2-y1)-3,5-di-phenyltetrazolium bromide assay, quantitative PCR, and Western blot were used for the test. Mineralization and proliferation of osteoblasts decreased upon 100 µg/L and higher deoxynivalenol treatment and apoptosis of osteoblasts was increased upon 500, 1000, and 1500 µg/L deoxynivalenol treatment. Karyopyknosis, membrane breakage, and a decreased number of calcium nodes were also observed upon 500 µg/L deoxynivalenol treatment. The mRNA and protein levels of B-cell lymphoma-2-associated X protein were upregulated, B-cell lymphoma-2 protein downregulated with increasing concentrations of deoxynivalenol treatment and their ratio increased. Deoxynivalenol induces apoptosis of osteoblasts, suggesting a mechanism by which deoxynivalenol can affect murine skeletal development. [ABSTRACT FROM AUTHOR]

Cdc20 (cell division cycle 20 homologue) has been reported to exhibit an oncogenic role in human tumorigenesis. However, the function of Cdc20 in osteosarcoma (OS) has not been investigated. In the current study, we aim to explore the role of Cdc20 in human OS cells. Multiple approaches were used to measure cell growth, apoptosis, cell cycle, migration and invasion in OS cells after depletion of Cdc20 or overexpression of Cdc20. We found that down-regulation of Cdc20 inhibited cell growth, induced apoptosis and triggered cell cycle arrest in OS cells. Moreover, Cdc20 down-regulation let to inhibition of cell migration and invasion in OS cells. Consistently, overexpression of Cdc20 in OS cells promoted cell growth, inhibited apoptosis, enhanced cell migration and invasion. Mechanistically, our Western blotting results showed that overexpression of Cdc20 reduced the expression of Bim and p21, whereas depletion of Cdc20 upregulated Bim and p21 levels in OS cells. Altogether, our findings demonstrated that Cdc20 exerts its oncogenic role partly due to regulation of Bim and p21 in OS cells, suggesting that targeting Cdc20 could be useful for the treatment of OS. [ABSTRACT FROM AUTHOR]

A density-functional and Car–Parrinello molecular dynamics methods were employed to study the adsorption of the methylguanidine or methylguanidinium on Ag(111) surface with Vanderbilt pseudopotentials and PBE functional. The geometry, interacting energy, vibrational frequency, Mayer bond order and electrostatic fit charges were calculated. The results show that the methylguanidine interacts with the Ag(111) surface mainly through the interaction between thesp2hybridisation imine nitrogen and its nearest silver atom on top site, assisted with the Ag∙∙∙H interaction, with the most stabilising interacting energy −78.83 kJ/mol. The Car–Parrinello molecular dynamics results at 293.15 or 300.00 K indicate that the Ag∙∙∙N interaction exists stably for more than 6 psand the Mayer bond order analysis shows that it is the main interaction in adsorption. For the methylguanidinium on Ag(111) surface, the weak interaction between N−H and its neighbour silver atoms, with the energy of −40.73–−42.68 kJ/mol and the interacting time of 0.2–0.3 ps at 300 K, could not keep it steady on Ag(111). The CP dynamics results show that only the methylguanidine could adsorb on Ag(111) at the room temperature. [ABSTRACT FROM AUTHOR]

The mechanism for the C2H3+ CH3CH2OH reaction has been investigated by the CCSD(T)/cc-pVTZ method based on the geometries of stationary points optimised at the B3LYP/6-311++G(d, p) level of theory. Five reaction channels have been identified for the production of C2H4+ CH2CH2OH, C2H4+ CH3CH2O, C2H4+ CH3CHOH, C2H3OH + CH3CH2,and C2H3OCH2CH3+ H (denoted as channels (1)–(5), respectively). The potential barrier heights of the corresponding transition states TSR/P1, TSR/P2, TSR/P3, TSR/P4 and TSR/P5 were predicted to be 12.40, 8.50, 8.11, 38.38 and 42.21 kcal/mol at the CCSD(T)//B3LYP level of theory, respectively. The rate constants and branching ratios for the three lower energy H-abstraction channels were calculated using conventional transition state theory with Eckart tunnelling correction at the temperature range 300–2500 K. The predicted rate constants have been compared with the available literature data. Both the forward and reverse rate constants have positive temperature dependence, and the tunnelling effect is only important at low temperatures. The branching ratio calculation shows that channel (2) is predominant and channel (3) is less competitive, while channel (1) is almost neglectable at low temperatures. However, all three channels are important in high-temperature region. [ABSTRACT FROM PUBLISHER]

The oxidation rates of diesel soot from the combustion chamber of a running diesel engine were calculated based on the particle size distributions at different crank angles. The primary particle diameter and nanostructure of soot were obtained by means of high-resolution transmission electron microscopy (HRTEM). The soot characteristics were also investigated by oxidative thermogravimetry and Raman scattering spectrometry. The results showed the soot nanostructures were dependent on engine operation conditions and combustion phases. The oxidation rates were found to differ by nearly fourfold from that calculated by the Nagle/Strickland-Constable (NSC) model for the soots studied here. The varied oxidation rates were interpreted in terms of differences in nanostructure between the soots. The experimental results were used to modify the NSC model and the fringe length of in-cylinder diesel soot was chosen to describe the influence of graphitisation on the oxidation of soot. The modified NSC model lessened the deviation between measurements and predictions. [ABSTRACT FROM AUTHOR]

A new triterpenoid saponin, tenuifoside A, was isolated together with three known triterpenoid saponins 2, 3, and 4 from the roots of Polygala tenuifolia Willd. With the help of chemical and spectral analyses (IR, MS, 1D-NMR, and 2D-NMR), the structure of the new saponin was elucidated as 3-O-β-d-glucopyranosyl presenegenin 28-O-β-d-xylopyranosyl-(1 → 3)-β-d-xylopyranosyl-(1 → 4)-[β-d-apiofuranosyl-(1 → 3)]-α-l-rhamnopyranosyl-(1 → 2)-[4-O-p-methoxycinnamoyl]-[α-l-rhamnopyranosyl-(1 → 3)]-β-d-fucopyranosyl ester (1). Three known triterpenoid saponins (2-4) were identified on the basis of spectroscopic data. [ABSTRACT FROM AUTHOR]