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To investigate the isomerization transition of cluster ConMoS (n = 1–5), we employ density functional theory and transition state theory methods in this study. The cluster is optimized at the B3LYP/def2tzvp quantum chemical level. The results reveal eight isomerization reactions for the clusters ConMoS (n = 3, 5). Analyzing the activation energies shows a greater propensity for the isomerization transformation in the forward reaction compared to the reverse reaction. At room temperature, six isomerization transformation processes exhibit rapid conversion to the product configurations. Investigation of the equilibrium constants and application of the Arrhenius formula demonstrate that the cluster isomerization reactions are primarily driven by the forward reactions, with four reactions displaying efficient reactant to product conversion rates. Furthermore, there exists a consistent relationship between the structural complexity of the cluster and the change in entropy value. This study provides theoretical insights into reaction rates and optimization of reaction pathways, facilitating mutual validation and development between experimental and theoretical approaches. [ABSTRACT FROM AUTHOR]

Context: To comprehend the microscopic property alterations within the ConMoS cluster (n=1–5), this study investigates its internal interactions, electronic characteristics, and orbital correlations employing density functional theory. Structural optimization and theoretical analysis of the cluster are conducted using the Gaussian09 software package, considering various spin multiplicities and employing the B3LYP/def2tzvp quantum chemical method as the computational standard. The outcomes reveal the optimization of the cluster, resulting in 21 stable configurations while continually acquiring energy from the external environment. Analysis of the interaction region indicator functions, the independent gradient model based on Hirshfeld partition, the localized orbital indicator functions, and the electron localization function reveals a trend toward chemical bonding interactions within the interatomic interaction regions. Moreover, the interatomic forces exhibit a high likelihood of engaging in covalent bonding interactions. Both Co and Mo atoms display greater electron delocalization, facilitating the exchange of electrons with the external environment. The paper discuss electron space range, hardness and softness, polarizability, dipole moment, Mulliken population analysis, density of states, HOMO-LUMO diagram, and UV-Vis spectra. Configuration 5a exhibits the broadest electron delocalization and the highest reactivity. It maintains structural stability in external conditions and displays the most polarized molecules. Metal atoms in this cluster exhibit superior mobility compared to non-metal atoms. We elucidate the electron density aggregation region within the cluster. Configuration 1a demonstrates the highest correlation with molar absorption coefficient for its peak. Analyzing the HOMO and LUMO orbital delocalization index and center-of-mass distances revealed that the front orbits of configuration 5a exhibited a broad distribution in space and the minimum center-of-mass distance. Methods: This study presents a theoretical investigation of Co-Mo-S clusters employing density functional theory (DFT). DFT is a prevalent method for exploring the electronic structure and characteristics of atoms, molecules, and solids. The paper examines cluster attributes encompassing interatomic interactions, electronic properties, and frontier orbitals. Gaussian09 software is employed for optimizing cluster structures, while the analysis is augmented using Multiwfn wave function analysis software. By harnessing these theoretical and computational tools, it aims to delve deeper into cluster properties, yielding valuable insights. [ABSTRACT FROM AUTHOR]

Objectives: An ethanol extract of the whole plants of Saussurea medusa had been investigated to find novel anti-inflammatory sesquiterpenoids. Methods: Extensive spectroscopic data and chemical methods were applied to elucidate the structures of the compounds. Results: One new megastigmane sesquiterpenoid (1), along with 11 known analogues (2–12), were obtained from S. medusa. All isolates, except compounds 3 and 6, were mentioned from the studied plant for the first time. Compounds 1, 2, 4, 5, 7, 8 and 12 were firstly isolated from the genus Saussurea. Compounds 2, 9 and 10 were found to inhibit the lipopolysaccharide (LPS)-induced release of NO by RAW264.7 cells with IC50 values ranging from 21.1 ± 1.7 to 46.7 ± 1.9 μM. Furthermore, iNOS expression experiment was performed to examine the interactions between the active compounds and the iNOS enzyme. [ABSTRACT FROM AUTHOR]

To investigate the hydrogen evolution ability of the cluster ConMoS (n = 1–5), this paper based on density functional theory, using the B3LYP generalization and def2-TZVP basis set. In this paper, the cluster was structurally optimized and theoretically analyzed by the Gaussian09 package under multiple spin multiplexes. The optimized conformation of the cluster was mostly in stereo form; in the first step of the hydrogen evolution reaction, the analysis of the cluster HOMO diagram and the water molecule LUMO diagram, the energy level difference, the d-band center, Gibbs free energy and adsorption energy showed that the electrons of configurations 5-a and 4-a were more likely to jump from the HOMO orbital to the water molecule LUMO orbital, and 5-a and 4-a showed excellent activity, they finally formed the ConMoS-Hads model; in the second step of the hydrogen evolution reaction, the Co atom were a potential active site, and analysis of energy level differences and bond level revealed that the configurations 5a-Hads and 4a-Hads showed good desorption capacity compared to the other configurations, and their adsorbed H atoms were more readily shed to complete the reaction with more rapid hydrogen evolution; in summary, configurations 5-a and 4-a were determined to be the favored configurations of the cluster with excellent catalytic activity. [ABSTRACT FROM AUTHOR]

Organic dye based NIR‐II fluorescent probes, owing to their high signal‐to‐background ratio and deeper penetration, are highly useful for deep‐tissue high‐contrast imaging in vivo. However, it is still a challenge to design activatable NIR‐II fluorescent probes. Here, a novel class of polymethine dyes (NIRII‐RTs), with bright (quantum yield up to 2.03 %), stable, and anti‐solvent quenching NIR‐II emission, together with large Stokes shifts, was designed. Significantly, the novel NIR‐II dyes NIRII‐RT3 and NIRII‐RT4, equipped with a carboxylic acid group, can serve as effective NIR‐II platforms for the design of activatable bioimaging probes with high contrast. As a proof of concept, a series of target‐activatable NIRII‐RT probes (NIRII‐RT‐pH, NIRII‐RT‐ATP and NIRII‐RT‐Hg) for pH, adenosine triphosphate (ATP), and metal‐ion detection, were synthesized. By applying the NIRII‐RT probe, the real‐time monitoring of drug‐induced hepatotoxicity was realized. [ABSTRACT FROM AUTHOR]

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To study the characteristics of atmospheric dust fall pollution in Mentougou District of Beijing, the monthly average monitoring results of 57 atmospheric dust fall samples from two state-controlled ambient air stations in Mentougou District from 2018 to 2022 were collected, and the atmospheric dust fall pollution status and its time variation characteristics in Mentougou District were analyzed. In order to explore the characteristics of chemical components of atmospheric dust fall and the results of quality mass reconstruction and their sources, 57 dust fall samples were collected using the active suction method at the Sanjiadian State-controlled Ambient Air Station. The mass concentration of dust fall and its chemical components were measured, the characteristics of chemical components in atmospheric dust fall were studied, and the mass reconstruction of the main components of atmospheric dust fall was performed using particle mass reconstruction technology. The reliability of the mass reconstruction results and the reasons for its undetermined components were also discussed. The results showed that from 2018 to 2022, the monthly dust fall in Mentougou District of Beijing changed periodically, being the maximum in April or May in spring and the minimum in October or November in autumn, and the maximum monthly dust fall was 3.2 to 8.4 times the minimum monthly dust fall. The order of the quarterly average monthly dust fall was as follows:spring>summer>autumn>winter, and the dust fall mainly came from spring and summer, accounting for 40.1%-43.0% and 23.8%-37.5% of the total annual dust fall, respectively. The annual average monthly dust fall in Mentougou District of Beijing showed a significant downward trend. The dust fall in 2022 had decreased by 52.8% compared with that in 2018, with an average annual decline of 13.2%, which was related to the improvement in the fine management level of urban environmental protection in Beijing in recent years. In 2021, soil dust had a significant impact on dust fall in Mentougou District, with an actual contribution of 44.2%. The chemical components in the atmospheric dust fall in Mentougou District were mainly water-soluble ions, crustal elements, organic carbon(OC), and elemental carbon(EC). The total mass of the measured chemical components accounted for 65.0% of the mass fraction of the dust fall. The secondary organic carbon(SOC) was also an important component of the atmospheric dust fall, and its mass concentration was 13.5 μg·m -3 , accounting for 96.4% of the mass fraction of OC. The main components of atmospheric dust fall mass reconstruction were crust element fugitive dust, organic matter(OM), SO 4 2- , NO 3 - , NH 4 + , trace elements, EC, and Cl - , with mass concentrations of 34.8, 28.0, 20.6, 15.0, 5.6, 4.3, 3.2, and 2.2 μg·m -3 , accounting for 25.5%, 20.6%, 15.1%, 11.1%, 4.1%, 3.2%, 2.3%, and 1.6% of the dust fall quality, respectively. The atmospheric dust fall mainly came from the soil dust, construction cement dust, biomass combustion, waste incineration, and secondary transformation process. The measured mass concentration of atmospheric dust fall had a good correlation with the reconstructed mass concentration of chemical components, and the determination coefficient R 2 was 0.8173. The undetermined components in the mass reconstruction results accounted for 16.5% of the dust fall mass, of which the particle bound water(PBW) in the dust fall accounted for 6.2% of the dust fall mass, and the remaining undetermined components might have been related to the unmeasured components, the selected estimation coefficient of OM and crustal elemental dust, the particle size composition, the selected chemical component analysis method, and its measurement error.

A new benzene derivative microintegerrin C (1) and a new norsesquiterpenoid microintegerrin D (2), along with six known compounds (3-8), were isolated and identified from stems and leaves of Micromelum integerrimum by various chromatographies such as silica gel, Sephadex LH-20, RP-18 column chromatography and HPLC. Their structures were mainly identified based on the spectral data analysis such as 1D-, 2D-NMR and HR-EI-MS. All known compounds were isolated from this plant for the first time.

Objective: To observe the efficacy and features of treating early-to-middle stage nontraumatic osteonecrosis of femoral head (NONFH) patients by Jianpi Huogu Recipe (JHR)., Methods: Using retrospective paired control method, early-to-middle stage NONFH patients treated by JHR and followed-up for 2 years were recruited as the test group (47 cases). Those accepted surgery of core decompression, focus debridement and bone graft were recruited as the control group (48 cases). Radiographic images and clinical data of patients were collected before and after treatment. The stable rate and excellent rate of Harris score were taken as efficacy evaluation indicators., Results: (1) There was no statistical difference in excellent rate of Harris score between the two groups (95.74% vs. 79.17%, P > 0.05). But better effects were obtained in the test group in relieving pain, improving joint deformation, joint mobility, and total Harris score (P < 0. 05, P < 0. 01). There was no statistical difference in the stable rate of radiography between the two groups (74.47% vs. 75.00%, P > 0.05). (2) There was no statistical difference in the stable rate of radiography at phase II and Ill [staging by Association Research Circulation Osseous (ARCO)] between the two groups (82.05% vs. 80.00%, 37.50% vs. 50.00%, P > 0.05). (3) The stable rate of radiography and excellent rate of Harris score were obviously higher in ARCO phase II patients than in ARCO phase Il patients (82.05% vs. 37.50%,97.44% vs. 87.50%, P < 0.01)., Conclusions: Equivalent stable rate of radiography to that of surgery could be obtained in treating early-to-middle stage NONFH patients by JHR. But it was better than surgery in relieving pain, improving joint deformation and joint mobility.

Bioactive gibberellins (GAs) are a type of important plant growth regulators, which play the key roles in multiple processes, such as seed germination, leaf expansion, flowering, fruit bearing, and stem development. Its biosynthesis is regulated by a variety of enzymes including gibberellin 3-oxidase that is a key rate-limiting enzyme. In Arabidopsis, gibberellin 3-oxidase consists of four members, of which AtGA3OX1 and AtGA3OX2 are highly expressed in stems, suggesting the potential roles in the stem development played by the two genes. To date, there are few studies on AtGA3OX1 and AtGA3OX2 regulating secondary wall thickening in stems. In this study, we used the atga3ox1atga3ox2 double mutant as the materials to study the effects of AtGA3OX1 and AtGA3OX2 genes on secondary wall thickening in stems. The results indicated that simulations repression of AtGA3OX1 and AtGA3OX2 genes resulted in significantly reduction of secondary wall thickening of fiber cells, but not that of vessel cells. Three main components (cellulose, hemicelluloses, and lignin) were also dramatically suppressed in the double mutants. qRT-PCR analysis demonstrated that the expressions of secondary wall biosynthetic genes and the associated transcription factors were obviously affected in AtGA3OX1 and AtGA3OX2 double mutant. Therefore, we presume that Arabidopsis AtGA3OX1 and AtGA3OX2 genes might activate the expression of these transcription factors, thus regulate secondary wall thickening in stems. Together, our results provide a theoretical basis for enhancing the lodging resistance of food crops and improving the biomass of energy plants by genetically engineering Arabidopsis AtGA3OX homologs.