Effects of Kangfuxinye on NF-κB and Inflammatory Cytokines in Gingival Crevicular Fluid of Patients with Orthodontic Gingivitis Caused by Orthodontic Treatment.

Explore the Kangfuxinye effection on the expressions of nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) and inflammatory cytokines (IC) in the gingival crevicular fluid of patients with orthodontic gingivitis caused by orthodontic treatment. 98 patients with orthodontic gingivitis in Qingdao Stomatological Hospital caused by orthodontic treatment were divided into two groups, namely, the control treatment group and the Kangfuxinye treatment group. In this study, the expressions of those proteins and IC in gingival crevicular fluid before and after treatment were analyzed at first, and the correlations of the NF-κB p65 expression with IC were explored. Then the differences in the expressions of those proteins and IC and the efficacy between the control treatment group and the Kangfuxinye treatment group were analyzed. Compared with those before treatment, the expressions of NF-κB-related proteins and IC interleukin-1ß (IL-1ß), tumor necrosis factor-alpha (TNF-α) and vascular endothelial growth factor (VEGF)] were significantly decreased after treatment (p<0.05). After treatment, the expression of NF-κB p65 was positively correlated with IL-1ß, TNF-α and VEGF, but negatively related to IL-4 and IL-10. In addition, compared with the control treatment, Kangfuxinye significantly reduced the expressions of those proteins and their messenger ribonucleic acids (mRNAs) (p<0.05), decreased the expressions of IL-1ß, TNF-α and VEGF (p<0.05) but improved the total effective rate of treatment. Kangfuxinye can reduce the NF-κB expressions and IC in the gingival crevicular fluid of patients with orthodontic gingivitis caused by orthodontic treatment and enhance the efficacy.

Pressure-induced stability and superconductivity in LuH12 polyhydrides.

The phase stability and superconductivity of lutetium polyhydrides under pressure were systematically explored via particle swarm optimization. Several lutetium hydrides, such as LuH, LuH3, LuH4, LuH6, LuH8, and LuH12, were found to be dynamically and thermodynamically stable. Combined with the electronic properties, there are a large number of H-s states and low density of Lu-f states at the Fermi level, leading to superconductivity. The phonon spectrum and electron-phonon coupling interaction are considered to calculate the superconducting critical temperature (Tc) of stable lutetium hydrides at high pressure. The new predicted cubic LuH12 has the highest Tc value of 187.2 K at 400 GPa in all the stable LuHn compounds, which was estimated by directly solving the Eliashberg equation. The calculated results provide insights into the design of new superconducting hydrides under pressure.

Stable multifunctional aluminum phosphides at high pressures.

Phosphides have been used in a wide range of applications due to their excellent optical, mechanical, and catalytic properties. Using an effective unbiased structure searching method combined with first-principles calculations, the phase diagram and physical and chemical properties of aluminum phosphides have been determined at high pressures. The results reveal that the unconventional stoichiometries of Al2P, AlP2, and AlP3 remain stable above 66, 91, and 116 GPa, respectively. Interestingly, the analysis of the phonon spectrum suggests that AlP2 with P21 symmetry can be dynamically stable at atmospheric pressure. In addition, the band gap of 1.51 eV at the HSE06 level and the estimated Vickers hardness of ∼10.54 GPa make P21-AlP2 a hard photoelectric material. Moreover, our electronic properties show that AlP3 with Immm symmetry and AlP2 with I4/mmm structure are metallic at high pressures and further electron-phonon coupling calculations indicate Immm-AlP3 and I4/mmm-AlP2 are superconductors with estimated Tc values of 3.9 K at 150 GPa and 10.2 K at 100 GPa, respectively. Our work provides significant inputs toward understanding novel chemical bonding in aluminum phosphides and gives a direction for the experimental synthesis of multifunctional materials at high pressures.

Circ_0081054 facilitates melanoma development via sponging miR-637 and regulating RAB9A.

BACKGROUND: Accumulating evidence announces that aberrantly expressed circRNAs were closely related to the development of human cancers. However, the role and mechanism of multiple circRNAs remain unclear. Our work aimed to disclose the functional role and mechanism of circ_0081054 in melanoma. METHODS: Quantitative real-time polymerase chain reaction assay was utilized to detect circ_0081054, microRNA-637 (miR-637) and RAB9A (member RAS oncogene family) mRNA expression. Cell proliferative ability was evaluated via Cell Counting Kit-8 and colony formation assay. Cell invasion was assessed by using wound healing assay. RESULTS: The significant upregulation of circ_0081054 was detected in melanoma tissues and cells. The proliferation, migration, glycolytic metabolism, and angiogenesis in melanoma cells were suppressed, while apoptosis was promoted following the silence of circ_0081054. In addition, circ_0081054 could target miR-637, and miR-637 inhibitor could reverse the effects of circ_0081054 deficiency. Furthermore, RAB9A was a target gene for miR-637 and RAB9A overexpression could reverse the effects of miR-637 overexpression. In addition, the deficiency of circ_0081054 hampered tumor growth in vivo. Moreover, circ_0081054 could regulate RAB9A expression by sponging miR-637. CONCLUSION: All results indicated that circ_0081054 promoted the malignant behaviors of melanoma cells partly by regulating the miR-637/RAB9A molecular axis.

Comparison of clinical and imaging features between pulmonary tuberculosis complicated with lung cancer and simple pulmonary tuberculosis: a systematic review and meta-analysis.

This review aimed to compare the clinical features and CT imaging features between patients with pulmonary tuberculosis (PTB) and lung cancer and patients with PTB alone. That would help to analyse the differences between the two and consequently providing a theoretical basis for the clinical diagnosis and treatment for the patients. Relevant case-control studies focusing on the clinical and CT imaging characteristics between PTB with lung cancer and PTB alone were systematically searched from five electronic databases. Odds ratios (ORs) and 95% confidence intervals (CIs) were calculated for comparison. As of 2021-07-06, a total of 1735 articles were retrieved. But only 15 articles were finally included for meta-analysis. The results showed a higher proportion of irritable cough, haemorrhagic pleural effusion and lower proportion of night sweating in PTB patients with lung cancer than in PTB patients, and the differences were statistically significant (irritable cough: OR 2.43, 95% CI 1.43-4.11; haemorrhagic pleural effusion: OR 5.73, 95% CI 1.63-20.12; night sweating: OR 0.56, 95% CI 0.36-0.87). In addition, there are many differences in the imaging characteristics of the two types of patients. In conclusion, this review summarises the similarities and differences in clinical symptoms and imaging features between patients with PTB and lung cancer and patients with PTB alone, suggesting that we should be alert to the occurrence of lung cancer in patients with obsolete PTB relapse.

Dissociation of dinitrogen on iron clusters: a detailed study of the Fe16 + N2 case.

The coalescence of two Fe8N as well as the structure of the Fe16N2 cluster were studied using density functional theory with the generalized gradient approximation and a basis set of triple-zeta quality. It was found that the coalescence may proceed without an energy barrier and that the geometrical structures of the resulting clusters depend strongly on the mutual orientations of the initial moieties. The dissociation of N2 is energetically favorable on Fe16, and the nitrogen atoms share the same Fe atom in the lowest energy state of the Fe16N2 species. The attachment of two nitrogen atoms leads to a decrease in the total spin magnetic moment of the ground-state Fe16 host by 6 µB due to the peculiarities of chemical bonding in the magnetic clusters. In order to gain insight into the dependence of properties on charge and to estimate the bonding energies of both N atoms, we performed optimizations of Fe16N and the singly charged ions of both Fe16N2 and Fe16N. It was found that the electronic properties of the Fe16N2 cluster, such as electron affinity and ionization energy, do not appreciably depend on the attachment of nitrogen atoms but that the average binding energy per atom changes significantly. The lowering in total energy due to the attachment of two N atoms was found to be nearly independent of charge. The IR and Raman spectra were simulated for Fe16N2 and its ions, and it was found that the positions of the most intense peaks in the IR spectra strongly depend on charge and therefore present fingerprints of the charged states. The chemical bonding in the ground-state Fe16N20,±1 species was described in terms of the localized molecular orbitals.

Insights into the Structures and Bonding of Medium-Sized Cerium-Doped Boron Clusters.

Since the discovery of metal-doped boron clusters attracted great significance to create a new class of materials, research interests have been directed to chemical bonding and structural evolution of lanthanide boride clusters. Here, we perform an extensive ground-state structure search for the CeBn and CeBn- clusters in the size range from 9 to 18 using the Crystal structure AnaLYsis by Particle Swarm Optimization method and density functional theory optimization. It is found that the ground-state structures in both neutral and anionic series possess half-sandwich geometry. The host boron moiety in neutral series has a tendency to form borophene-like geometry. The pentagonal and hexagonal holes are more common in the larger anionic CeBn- series. The theoretical photoelectron spectroscopy has been simulated by applying time-dependent density functional theory calculations. The neutral CeB14 cluster is identified as a magic cluster on the basis of its robust relative stability with respect to its neighbors. Electronic structure and chemical bonding analyses reveal that the CeB14 cluster possesses a large HOMO-LUMO gap and enhanced stability with strong delocalized π and δ bonding via interactions between the Ce 5d- and B 2p-AOs.

A20 deficiency in myeloid cells deteriorates the onset of vitiligo in mice.

Melanocyte-specific CD8+ T cells enrichment correlates with the severity of vitiligo, and the role of A20 derived from myeloid cells in the enrichment of pathogenic T cells is unknown. Premelanosome (PMEL)-specific transgenic CD8+ T cells were adoptive transferred into Krt14-Kitl* mice to construct the vitiligo model, which was further mated with A20MKO mice and IKK2fl/fl mice. Bone marrow cells were stimulated with 30% L929 cell-conditioned medium, Fc-human tumor necrosis factor, and lipopolysaccharides to induce bone marrow-derived macrophages (BMDMs). The relative expression of CCL2, CCL5, and IL12A was detected with real-time PCR, and nuclear factor kappa B (NFκB) related molecules were detected with Western blots. Fluorescence-activated cell sorting (FACS) was utilized to assay the percent of innate and adaptive immune cells in the spleen and bone marrow, and CD45+ T in the skin. Down-regulated A20 was detected in the skin biopsies of vitiligo patients. A20 deficiency did not affect the development of T cells, B cells, macrophages, and neutrophils. A20 negatively regulated the induction of proinflammatory chemokines (CCL2, CCL5, and IL12A) and NFκB-related molecule expression in BMDMs, which could be blocked by NFκB knockout. It further revealed that A20 negatively regulated the onset of vitiligo in mice with diminished CD45+ cells enrichment, which could also be reversed by NFκB knockout. A20 deficiency in myeloid cells could deteriorate the onset of vitiligo in mice, and A20 can be considered as a treatment target.

Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations.

As a member of the refractory metal carbide family of materials, TaC is a promising candidate for ultra-high temperature ceramics (UHTC) with desirable mechanical strength. TaC sample quality and therefore mechanical properties are strongly dependent on synthesis method, and atomistic origins of mechanical failure are difficult to assign. Here, we have successfully synthesized high quality densified TaC samples at 5.5 GPa and 1400 °C using the high pressure and high temperature (HPHT) sintering method, with Vickers hardness determined to be 20.9 GPa. First-principles calculations based on the recently developed strain-stress method show that the ideal indentation strength of TaC is about 23.3 GPa in the (11[combining macron]0)[001] direction, in excellent agreement with experimental results. The detailed indentation shear deformation analysis and structural snapshots from the calculations indicate that the slip dislocations of TaC layers are the main structural deformation mode during the Vickers indentation process, and that the strong directional Ta-C bonds are responsible for the high mechanical strength of TaC. HPHT synthesis is shown to produce TaC samples with superior strength, and together with accurate first-principles calculations offers crucial insights for rational design and synthesis of novel and advanced UHTC materials.

Tuning of Structure Evolution and Electronic Properties through Palladium-Doped Boron Clusters: PdB16 as a Motif for Boron-Based Nanotubes.

Transition metal-doped electronic deficiency boron clusters have led to a vast variety of electronic bonding properties in chemistry and materials science. We have determined the ground state structures of PdBn0/- (n = 10-20) clusters by performing CALYPSO search and density functional theory (DFT) optimization. The identified lowest energy structures for both neutral and anionic Pd-doped boron clusters follow the structure evolution from two dimensional (2D) planar configurations to 3D distorted Pd-centered drum-like or tubular structures. Photoelectron spectra are simulated by time-dependent DFT theoretical calculations, which is a powerful method to validate our obtained ground-state structures. More interestingly, two "magic" number clusters, PdB12 and PdB16, are found with enhanced stability in the middle size regime studied. Subsequently, molecular orbital and adaptive natural density partitioning analyses reveal that the high stability of the PdB16 cluster originates from doubly σ π aromatic and bonding interactions of d-type atomic orbitals of the Pd atom with tubular B16 units. The tubular C8v PdB16 cluster, with robust relative stability, is an ideal embryo for forming finite and infinite nanotube nanomaterials.

Chronic psychological stress impairs germinal center response by repressing miR-155.

Germinal centers (GC) are vital to adaptive immunity. BCL6 and miR-155 are implicated in control of GC reaction and lymphomagenesis. FBXO11 causes BCL6 degradation through ubiquitination in B-cell lymphomas. Chronic psychological stress is known to drive immunosuppression. Corticosterone (CORT) is an adrenal hormone expressed in response to stress and can similarly impair immune functions. However, whether GC formation is disrupted by chronic psychological stress and its molecular mechanism remain to be elucidated. To address this issue, we established a GC formation model in vivo, and a GC B cell differentiation model in vitro. Comparing Naive B cells to GC B cells in vivo and in vitro, the differences of BCL6 and FBXO11 mRNA do not match the changes at the protein level and miR-155 levels that were observed. Next we demonstrated that CORT increase, induced by chronic psychological stress, reduced GC response, IgG1 antibody production and miR-155 level in vivo. The effect of chronic psychological stress can be blocked by a glucocorticoid receptor (GR) antagonist. Similarly, impaired GC B cell generation and isotope class switching were observed. Furthermore, we found that miR-155 and BCL6 expression were downregulated, but FBXO11 expression was upregulated in GC B cells treated with CORT in vitro. In addition, we demonstrated that miR-155 directly down-regulated FBXO11 expression by binding to its 3́-untranslated region. The subsequent overexpression of miR-155 significantly blocked the stress-induced impairment of GC response, due to changes in FBXO11 and BCL6 expression, as well as increased apoptosis in B cells both in vivo and in vitro. Our findings suggest perturbation of GC reaction may play a role in chronic psychological stress-induced immunosuppression through a glucocorticoid pathway, and miR-155-mediated post-transcriptional regulation of FBXO11 and BCL6 expression may contribute to the impaired GC response.

Atomically thin NiB6 monolayer: a robust Dirac material.

Two-dimensional (2D) Dirac materials have attracted extensive research interest due to their high carrier mobility and ballistic charge transport, and they hold great promise for next-generation nanoscale devices. Here, we report a computational discovery of a stable 2D Dirac material, an NiB6 monolayer, which is identified by an extensive structure search, and its dynamic and thermal stabilities are confirmed by phonon and ab initio molecular dynamics (AIMD) simulations. This monolayer structure possesses anisotropic elastic properties with a Young's modulus of 189 N m-1, which is higher than that of phosphorene or silicene. Electronic band calculations reveal a double Dirac cone feature near the Fermi level with a high Fermi velocity of 8.5 × 105 m s-1, and the results are robust against external strains. We also propose two possible synthesis approaches based on a stable Ni4B8+ precursor or by embedding Ni atoms into the δ4 boron framework. The present findings offer a strong physics basis for the design and synthesis of a novel 2D Dirac material.

Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework.

As an extension of boron based materials, transition-metal doped boron clusters deserve interest in controlling size-dependent structural and electronic properties. Herein, using the Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method and density functional theory (DFT) calculations, we have performed a global search for the lowest-energy structures of ZrBQn (Q = 0, -1) clusters with n = 10-20. The results show that the ground-state structures of the obtained clusters feature a distinctive structural evolution pattern, from half-sandwich bowl to distorted drum-like and then to Zr-centered distorted tubular motifs. For the sake of validating the current ground-state structures, photoelectron spectra are predicted from time-dependent DFT calculations. More interestingly, the neutral and anionic ZrB12 clusters are found to possess enhanced stability in the size regime studied here. The stability of the closed shell half-sandwich ZrB12 cluster is analyzed by intrinsic bond orbital (IBO) and Adaptive Natural Density Partitioning (AdNDP) methods, which indicates that the stability mechanism is caused by the dopant Zr atom breaking the boron bowl's triangle B3 unit to form a quasi-linear B3 unit in B12 and strengthen both the interaction of the B-B σ-bonds and the Zr-B π-bonds.

Insights into the effects produced by doping of medium-sized boron clusters with ruthenium.

Modification of properties of boron nanoparticles by doping with transition metals presents a challenging problem because the number of isomers of both doped and un-doped nanoparticles rapidly increases with the nanoparticle size. Here, we perform a study of neutral and anionic Ru-doped boron clusters RuBn (n = 9-20) using the unbiased CALYPSO structural search method in combination with density functional theory calculations. Our results show that the neutral RuB9 cluster possesses a perfect planar wheel-like geometrical structure, whereas the RuBn clusters prefer structures of the half-sandwich type in the range of 10 ≤ n ≤ 14, drum-like type in the range of 15 ≤ n ≤ 18 and cage-like structures for larger n values. The geometrical structures of the lowest total energy states of the RuBn- anions are similar to those of the corresponding neutrals, except for RuB10-, RuB11-, RuB14-, RuB15- and RuB20-. The neutral RuB12 and RuB14 clusters are found to exhibit enhanced stability with respect to the rest of the RuBn clusters due to the delocalized bonding between the Ru atom and the boron host.

Butadiene as a ligand in open sandwich compounds.

Theoretical methods show that the lowest energy bis(butadiene)metal structures (C4H6)2M (M = Ti to Ni) have a perpendicular relative orientation of the two butadiene ligands corresponding to a tetrahedral coordination of the central metal atom to the four C[double bond, length as m-dash]C double bonds of the butadiene ligands. Distribution of the metal d electrons in the resulting tetrahedral ligand field rationalizes the predicted spin states increasing monotonically from singlet to quartet from nickel to manganese and back from quartet to singlet from manganese to titanium.

Novel structural phases and the electrical properties of Si3B under high pressure.

We report a detailed theoretical study of the electronic structure, phase stability, elastic and mechanical properties of Si3B in the pressure range of 0-160 GPa by employing the crystal structure analysis by particle swarm optimization (CALYPSO) method combined with first-principles calculations. Our theoretical predictions reveal that, as the pressure increases, Si3B moves through the following sequence of phases: P3121 → C2/m → P21/m, and the corresponding transition pressures are computed to be 30 and 64 GPa, respectively. The results of band structures, density of states and electronic localization functions indicate that all three phases act as metallic with strong covalent bonding. The Vickers hardness of C2/m and P21/m phases has been estimated by Gao's, Lyakhov-Oganov's and Simunek's models, implying that Si3B is a potential hard material with a hardness value of ∼20 GPa. The superconducting critical temperatures of polymeric Si3B are also uncovered to be 3.6 K for the C2/m phase at 50 GPa and 5.7 K for the P21/m phase at 100 GPa. Our results enrich the crystal structures of the Si-B system and provide a further understanding of structures and their properties.

[Studies on the Analytical Potential Energies for Partial Electronic States of Li(2) with Variational Algebraic Energy Consistent Method].

The full vibrational spectra especially those high-lying vibrational energies in the dissociation region of four specific electronic states 1(3)Δ(g), 33Σ(+)(g), 1(3)Σ-(g) and b(3)Π(u) have been obtained by using the improved variational algebraic method (VAM). The analytical potential energy functions (APEFs) of these electronic states are also determined with corresponding adjustable parameter λ by using the variational algebraic energy consistent method (VAECM) based on the VAM vibrational spectra. The full vibrational energies, vibrational spectroscopic constants, force constants f(n), and expansion coefficients a(n) of the VAECM potential are also tabulated for each electronic state in this study. The results show that the VAECM analytical potentials are superior to some other widely used analytical ones, and do not have the unphysical tiny barriers existing in the precious AECM potentials.

New observation and combined analysis of the Cs2 0g(-), 0u(+), and 1g states at the asymptotes 6S1/2 + 6P1/2 and 6S1/2 + 6P3/2.

We report on new observations of the photoassociation spectroscopy of ultracold cesium molecules using a highly sensitive detection technique and a combined analysis with all observed electronic states. The technique is achieved by directly modulating the frequency of the trapping lasers of a magneto-optical trap. New observations of the Cs2 0g(-), 0u(+), and 1g states at the asymptotes 6S1/2 + 6P1/2 and 6S1/2 + 6P3/2 are reported. The spectral range is extended to the red detuning of 112 cm(-1) below the 6S1/2 + 6P3/2 dissociation limit. Dozens of vibrational levels of the ultracold Cs2 0g(-), 0u(+), and 1g states are observed for the first time. The available experimental binding energies of these states are analyzed simultaneously in a framework of the generalized LeRoy-Bernstein theory and the almost degenerate perturbation theory by Marinescu and Dalgarno [Phys. Rev. A: At., Mol., Opt. Phys. 52, 311 (1995)]. The unique atomic-related parameter c3 governing the dispersion forces of all the molecular states is estimated as (10.29 ± 0.05) a.u.

Multi-element double ring detector for dual band infrared counter-countermeasure.

A multi-element double ring detector which can track a target effectively under infrared (IR) countermeasure conditions is presented. Dual band IR counter-countermeasures can be performed by the detector to distinguish the target from target-flare mixed signals. Middle and short IR wavelengths are used for target and IR countermeasure detection, respectively. With a special design, unique dual band signals will be outputted by the detector when a target spot is located on the center of the detector. By comparison, the typical single element ring detector has a "dead spot" in this case, which is undesirable for target identification. Relatively high tracking accuracy and low cost indicate that the presented method has a potential application.

High-Tcsuperconductivity in doped molecular superconductors ofK4B8-xMxH32(M = C, N) under high pressure.

Stabilized and metallic light elements hydrides have provided a potential route to achieve the goal of room-temperature superconductors at moderate or ambient pressures. Here, we have performed systematic DFT theoretical calculations to examine the effects of different light elements C and N atoms doped in cubic K4B8H32hydrides on the superconductivity at low pressures. As a result of various atoms substituting, we have found that metallic K4B_{8-x}MxH32(M = C, N) hydrides are dynamically stable at 50 GPa, band structures and density of states (DOS) indicate that sizeableTccorrelates with a high B-H DOS at the Fermi level. With the increasing of B atoms in K4B_{8-x}MxH32hydrides, the DOS values at Fermi level have been improved due to the delocalized electrons in B-H bonds, which result in strong electron-phonon coupling (EPC) interaction and increase theTcfrom 19.04 to 77.07 K for KC2H8and KB2H8at 50 GPa. The NH4unit in stable K4B7NH32hydrides has weakened the EPC and led to lowTcvalue of 21.47 K. Our results suggest the light elements hydrides KB2H8and K4B7CH32could estimate highTcvalues at 50 GPa, and the boron hydrides would be potential candidates to design or modulate hydrides superconductors with highTcat moderate or ambient pressures.