Mechanism of Yixishu lotion in the treatment of vaginitis based on network pharmacology combined with experimental validation: an experimental research study.

Objective: Yixishu lotion (YXSL) originates from the summary of traditional Chinese medicine clinical experience and constantly improves in practice in clinical validation of the exact efficacy of traditional Chinese medicine prescription. To explore the mechanism of YXSL in treating vaginitis and the potential mechanisms based on network pharmacology and experimental verification. Methods: The active components and drug-related targets of YXSL were retrieved from the TCMSP (Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform) database, and the target was predicted by the UniProt database. Searching for genes related to 'vaginitis' disease in the GeneCards database, a total of 2581 drug targets were obtained. The interaction between proteins (PPI - protein-protein interaction) relationship was obtained by STRING database and visualized by Cytoscape software. Finally, the 'Bioconductor' installation package in R software was used to analyze the GO (Gene Ontology) and KEGG (Kyoto Encyclopedia of Genes and Genomes) pathways of the target. Results: In this study, by the method of network pharmacology, the key active components of YXSL were flavonoids such as quercetin, apigenin, kaempferol, luteolin, ß-sitosterol; the main core proteins included MAPK14, TP53, FGF2, ESR1, MAPK3, MAPK1, VEGFA, JUN, IL-6, and the KEGG pathway was mainly involved in MAPK pathway, Th17 pathway, Malaria, TNF pathway, and other signaling pathways. Animal experiments showed that the clinical symptoms and vaginal tissue lesions of the YXSL group and the fluconazole group were improved, and the levels of TNF-α (tumor necrosis factor alpha), IL-6 (interleukin-6), MDA (malondialdehyde), SOD (superoxide dismutase), IL-4, and IFN-γ (interferon-γ) in vaginal tissue and serum were better than the model group. Conclusion: YXSL may achieve its therapeutic effect on vaginitis by reducing the inflammatory response, improving oxidative stress response, and improving body immunity, and it provides a theoretical basis for further research on its pharmacodynamic material basis and mechanism of action.

Letrozole use in vitrified single-blastocyst transfer cycles is associated with lower risk of large for gestational age infants in patients with polycystic ovary syndrome.

PURPOSE: To evaluate the obstetric and perinatal outcomes of three routine endometrial preparation protocols in women with PCOS who underwent frozen embryo transfer (FET). METHODS: This was a retrospective study in women with PCOS who underwent FET in an academic reproductive medical center. A total of 2710 cycles were enrolled and classified into three groups according to different endometrial preparation protocols; human menopausal gonadotropin (HMG), letrozole + HMG, or hormone replacement therapy (HRT). RESULTS: The stimulation groups had reduced risks of hypertensive disorders of pregnancy (HDP), large for gestational age (LGA) infants, and cesarean delivery than the HRT group. After adjustment for different confounder combinations in the two models, the frequencies of LGA and HDP in the letrozole + HMG group and the HMG group were still significantly lower than those in the HRT group. The letrozole + HMG group exhibited a reduced risk of LGA than HMG group after adjustment of confounders. A trend toward risk reductions in HDP and LGA was observe in turns of HRT, HMG, and letrozole + HMG groups, and the trends were statistically significant (Ptrend = 0.031 and 0.001). CONCLUSION: In patients with PCOS, ovarian stimulation protocols for endometrial preparation are associated with reduced risks of HDP and LGA compared to HRT cycles. The use of letrozole could further reduce risk of LGA compared to HMG only protocol. We propose that ovarian stimulation protocols can be used widely for endometrial preparation in FET cycles in women with PCOS, especially with the use of letrozole.

Investigation of Vacancy-Ordered Double Perovskite Halides A2Sn1-xTixY6 (A = K, Rb, Cs; Y = Cl, Br, I): Promising Materials for Photovoltaic Applications.

In the present study, the structural, mechanical, electronic and optical properties of all-inorganic vacancy-ordered double perovskites A2Sn1-xTixY6 (A = K, Rb, Cs; Y = Cl, Br, I) are explored by density functional theory. The structural and thermodynamic stabilities are confirmed by the tolerance factor and negative formation energy. Moreover, by doping Ti ions into vacancy-ordered double perovskite A2SnY6, the effect of Ti doping on the electronic and optical properties was investigated in detail. Then, according to the requirement of practical applications in photovoltaics, the optimal concentration of Ti ions and the most suitable halide element are determined to screen the right compositions. In addition, the mechanical, electronic and optical properties of the selected compositions are discussed, exhibiting the maximum optical absorption both in the visible and ultraviolet energy ranges; thus, the selected compositions can be considered as promising materials for application in solar photovoltaics. The results suggest a great potential of A2Sn1-xTixY6 (A = K, Rb, Cs; Y = Cl, Br, I) for further theoretical research as well as experimental research on the photovoltaic performance of stable and toxic-free perovskite solar cells.

Exploring the effect of C6H5-x/FxBr (x = 0-3) passivating agent on surface properties at different termination ends: first principles.

To prevent further decomposition of organic-inorganic hybrid perovskite by defects, in this work density functional theory was applied to explore the electronic properties, carrier surface mobility and theoretical photoelectric conversion efficiency (PCE) of passivating molecules with different fluorine atom content at the symmetric site of the benzene ring at different termination ends of MAPbI3, which shed light on the control of perovskite surface passivation by different element atoms in the same molecule. We found that the same molecule acts as a different passivation agent at different termination faces. Passivating molecules on the surface termination end by MAI play a Lewis acid role, with molecules with stronger dipole moments narrowing the band gap from the original 1.77 to 1.73 eV. The exciton binding energy of molecules with stronger dipole moments (0.187-0.292 meV) is significantly lower than that of MAPbI3 (0.332 meV), so the effective separation of interface electrons and holes can be realized. Bromopenta-fluorobenzene has a lower adsorption energy of -0.17 eV, which can stably adsorb on the surface of perovskite and increase visible light absorption. Ultimately, the theoretical PCE increased from 15.8% to 16.16%. In addition, on the surface terminated by PbI2, BrB with a strong dipole moment can provide electrons for Pb2+ and act as a Lewis base. At the surface end, it can form an ionic bond with Pb2+, while the antibonding molecular orbital characteristic is dominant, which increases the band gap from 1.76 to 1.87 eV. After increasing to 4-F-BrB, the fluorine atom has strong electronegativity and can easily bond with Pb2+. The conjugate π cycle intensifies the promotion of electron transfer, reducing the work function from 5.262 to 4.703 eV, reducing the effective electron and hole mass (0.514, 0.204 m0), and improving the photovoltaic performance. Finally, increasing the number of passivation molecules resulted in a decrease in the PCE from 15.93% to 14.75%.

Efficiency and safety of vitrification of surplus oocytes following superovulation: a comparison of different clinical indications of oocyte cryopreservation in IVF/ICSI cycles.

Objective: To evaluate the effectiveness and safety of utilizing the small number of remaining vitrified oocytes after the failure of adequate fresh sibling oocytes. The outcome of present study would provide more comprehensive information about possible benefits or disadvantage to cryopreserve supernumerary oocytes for patients who have plenty oocytes retrieved. Methods: This retrospective cohort study included 791 IVF/ICSI cycles using 6344 oocytes that had been vitrified in the Reproductive Hospital affiliated to Shandong University between January 2013 and December 2019.They were divided into three groups: SOC group (supernumerary oocytes cryopreservation), relative-MOC group (relative male factor-oocyte cryopreservation), and absolute-MOC group (absolute male factor-oocyte cryopreservation). Laboratory and clinical outcomes were analysed, and multivariate regression analysis was used to study the effect of different indications of vitrification on CLBR. Results: The CLBR was highest in absolute-MOC, and lowest in SOC (39.0% vs 28.9%, P=0.006); however, after adjusting for confounding factors, the difference was not statistically significant. Multivariable regression analysis showed no impact of indications of vitrified oocytes on CLBR according to controlled age, BMI, preservation duration, use of donor sperm or not, use of PESA/TESA or not, number of oocytes retrieved, number of oocytes thawed, and oocyte survival rate. The preliminary data of safety showed no significant differences in the perinatal and neonatal outcoms after ET and FET between the SOC and MOC groups. Conclusion: Different indications of vitrification did not affect CLBR. The CLBR of vitrified oocytes for different indications was correlated with age and number of warmed oocytes. For women who have plenty oocytes retrieved, the strategy of cryopreserving a small number of oocytes is a valuable option and might benefit them in the future. Additional data from autologous oocyte vitrification research employing a large-scale and variable-controlled methodology with extending follow-up will complement and clarify the current results.

Preparation of the endometrium for frozen embryo transfer: an update on clinical practices.

Over the past decade, the application of frozen-thawed embryo transfer treatment cycles has increased substantially. Hormone replacement therapy and the natural cycle are two popular methods for preparing the endometrium. Hormone replacement therapy is now used at the discretion of the doctors because it is easy to coordinate the timing of embryo thawing and transfer with the schedules of the in-vitro fertilization lab, the treating doctors, and the patient. However, current results suggest that establishing a pregnancy in the absence of a corpus luteum as a result of anovulation may pose significant maternal and fetal risks. Therefore, a 'back to nature' approach that advocates an expanded use of natural cycle FET in ovulatory women has been suggested. Currently, there is increasing interest in how the method of endometrial preparation may influence frozen embryo transfer outcomes specifically, especially when it comes to details such as different types of ovulation monitoring and different luteal support in natural cycles, and the ideal exogenous hormone administration route as well as the endocrine monitoring in hormone replacement cycles. In addition to improving implantation rates and ensuring the safety of the fetus, addressing these points will allow for individualized endometrial preparation, also as few cycles as possible would be canceled.

A two-dimensional metallic SnB monolayer as an anode material for non-lithium-ion batteries.

Na-, K- and Mg-ion batteries (NIBs, KIBs and MIBs) have drawn considerable interest due to their high abundance and excellent safety. However, the lack of high-performance anode materials is a major obstacle to its development. A metallic SnB planar monolayer is predicted by using the two-dimensional global minimum structure search method of swarm intelligence. Based on first-principles calculations, we proved that the metal SnB monolayer has high binding energy and excellent dynamical, thermal and mechanical stability. It is worth noting that the SnB monolayer has several stable adsorption sites for Na-, K- and Mg-ions, so it has a high theoretical capacity of 620.93, 517.44 and 620.93 mA h g-1, respectively. For Na-, K- and Mg-ion batteries, the low diffusion barriers of the SnB monolayer are 0.22, 0.07 and 0.68 eV, and the low average open circuit voltages are 0.42, 0.49 and 0.23 V, which ensure long service life and fast charging in practical applications. In addition, it is proved that the SnB monolayer maintains excellent conductivity and stability during the charge-discharge process. The results show that the SnB monolayer offers innovative advantages for the development of new two-dimensional planar structures that further advance the development of anode materials for metal ion batteries.

Computational Investigation of Two-Dimensional Vanadium Boride Compounds for Na-Ion Batteries.

Sodium (Na)-ion batteries have received widespread attention due to their low cost and good safety. The possibility of two-dimensional vanadium boride (V2B2, MBene) as the anode material for Na-ion batteries is explored by first principles. It is found that V2B2 has good dynamic stability, thermodynamic stability, and conductivity. V2B2 has a good performance as anode material: it can adsorb nearly 3 layers of Na ions, and the maximum capacity reaches 814 mAhg-1. It is found that V2B2 has a very low Na ion diffusion barrier, about 0.011 eV, which represents the ultrahigh ion diffusion rate of Na ions on the surface of V2B2. The average open circuit voltage of V2B2 is 0.65 V, and good metallicity is maintained during the entire Na ion adsorption process. The results indicate that two-dimensional V2B2 has a low diffusion barrier, low open circuit voltage, and high theoretical capacity and is a potential anode material for Na-ion batteries.

Novel high-performance anodic materials for lithium ion batteries: two-dimensional Sn-X (X = C, Si, and Ge) alloy monolayers.

Lithium-ion batteries (LIBs) have always been the focus of researchers for energy storage applications. Here, the first-principles density functional theory method was used to explore the possibility of using stanene derived structures as LIB anodes. And such two-dimensional structures are similar to graphene or stanene, but half of the Sn atoms are replaced by group-IV atoms to form new structures, which are called Sn-X (X = C, Si, and Ge). Our calculation results showed that the optimized structure, lattice constant and other parameters are consistent with those reported in previous studies. Meanwhile, we found out that the semiconductor properties of pristine Sn-X transform into metal properties after the adsorption of Li. Then, by calculating the adsorption concentration of Li ions on the Sn-X monolayers, we found that these kinds of materials can meet the requirements of battery anodes very well, not only in terms of their open-circuit voltage, but also storage capacity. For Sn-Si and Sn-Ge, their theoretical capacities can be as high as 1095.78 mA h g-1 (Li6Sn-Si) and 840.88 mA h g-1 (Li6Sn-Ge). At last, based on the investigation of their diffusion path, Sn-X has been found to have high charge and discharge rates because of its low barrier. By reason of the foregoing, 2D Sn-X monolayers will be excellent battery anodes.

Hepatitis E outbreak in a mechanical factory in Qingdao City, China.

OBJECTIVE: In July 2018, recurrent hepatitis E cases were reported from a factory in Qingdao City, China. The aim of this study was to identify additional cases, and help prevent future incidents by identifying possible risk factors for infection. METHODS: Participants were asked to provide blood samples for hepatitis E virus (HEV) IgM and IgG antibodies screening, as well as liver function test. A questionnaire that assessed demographics, potential risk factors, and clinical symptoms was completed by participants. HEV RNA genotyping was performed using a nested Reverse Transcriptional Polymerase Chain Reaction (RT-PCR) method. Adjusted Poisson regression model for participant characteristics and risk factors was constructed for multivariate analysis. RESULTS: Overall, 41(14.5%, 41/283) participants had recent acute infection (21 of these were symptomatic). The result of multivariate analysis demonstrated a significant association of acute HEV infection with consumption of pig liver within the past two months (Relative Risk 2.61, 95% confidence interval (CI) 1.10-6.17, p=0.0294). Sequencing of HEV RNA from seventeen acute cases indicated three HEV isolates of genotype 4 induced this outbreak. CONCLUSIONS: This was probably a common-source foodborne hepatitis E outbreak, related to the consumption of undercooked pig liver.

Calibration Transfer Based on Affine Invariance for NIR without Transfer Standards.

Calibration transfer is an important field for near-infrared (NIR) spectroscopy in practical applications. However, most transfer methods are constructed with standard samples, which are expensive and difficult to obtain. Taking this problem into account, this paper proposes a calibration transfer method based on affine invariance without transfer standards (CTAI). Our method can be utilized to adjust the difference between two instruments by affine transformation. CTAI firstly establishes a partial least squares (PLS) model of the master instrument to obtain score matrices and predicted values of the two instruments, and then the regression coefficients between each of the score vectors and predicted values are computed for the master instrument and the slave instrument, respectively. Next, angles and biases are calculated between the regression coefficients of the master instrument and the corresponding regression coefficients of the slave instrument, respectively. Finally, by introducing affine transformation, new samples are predicted based on the obtained angles and biases. A comparative study between CTAI and the other five methods was conducted, and the performances of these algorithms were tested with two NIR spectral datasets. The obtained experimental results show clearly that, in general CTAI is more robust and can also achieve the best Root Mean Square Error of test sets (RMSEPs). In addition, the results of statistical difference with the Wilcoxon signed rank test show that CTAI is generally better than the others, and at least statistically the same.

PLS Subspace-Based Calibration Transfer for Near-Infrared Spectroscopy Quantitative Analysis.

In order to enable the calibration model to be effectively transferred among multiple instruments and correct the differences between the spectra measured by different instruments, a new feature transfer model based on partial least squares regression (PLS) subspace (PLSCT) is proposed in this paper. Firstly, the PLS model of the master instrument is built, meanwhile a PLS subspace is constructed by the feature vectors. Then the master spectra and the slave spectra are projected into the PLS subspace, and the features of the spectra are also extracted at the same time. In the subspace, the pseudo predicted feature of the slave spectra is transferred by the ordinary least squares method so that it matches the predicted feature of the master spectra. Finally, a feature transfer relationship model is constructed through the feature transfer of the PLS subspace. This PLS-based subspace transfer provides an efficient method for performing calibration transfer with only a small number of standard samples. The performance of the PLSCT was compared and assessed with slope and bias correction (SBC), piecewise direct standardization (PDS), calibration transfer method based on canonical correlation analysis (CCACT), generalized least squares (GLSW), multiplicative signal correction (MSC) methods in three real datasets, statistically tested by the Wilcoxon signed rank test. The obtained experimental results indicate that PLSCT method based on the PLS subspace is more stable and can acquire more accurate prediction results.

Commissioning of helium injector for coupled radio frequency quadrupole and separated function radio frequency quadrupole accelerator.

A project to study a new type of acceleration structure has been launched at Peking University, in which a traditional radio frequency quadrupole (RFQ) and a separated function radio frequency quadrupole are coupled in one cavity to accelerate the He+ beam. A helium injector for this project is developed. The injector consists of a 2.45 GHz permanent magnet electron cyclotron resonance ion source and a 1.16 m long low energy beam transport (LEBT). The commissioning of this injector was carried out and an onsite test was held in June 2013. A 14 mA He+ beam with the energy of 30 keV has been delivered to the end of the LEBT, where a diaphragm with the diameter of 7 mm is located. The position of the diaphragm corresponds to the entrance of the RFQ electrodes. The beam emittance and fraction were measured after the 7 mm diaphragm. Its rms emittance is about 0.14 π mm mrad and the fraction of He+ is about 99%.

[Chemical constituents of Scrophularia ningpoensis root].

OBJECTIVE: To investigate the chemical constituents from Scrophularia ningpoensis root. METHODS: The compounds were isolated and purified by silica gel and Sephadex LH-20 column chromatography. The structures of these compounds were elucidated on the basis of spectroscopic analysis. RESULTS: Eleven compounds were isolated and identified as vanillin (1), eugenol (2), isoeugenol methyl ether(3), ferulic acid(4), benzoic acid(5), syringic acid(6) ,rhamnopyranosyl vanilloyl(7), syringic acid-4-O-alpha-L-rhamnopyr-anoside(8), beta-sitosterol(9), adenosine (10) and dibutyl phthalate(11). CONCLUSION: Compound 1-3 and 6-8 are obtained from this plant for the first time.

[Simultaneous determination of six organic acids in Lonicerae japonicae flos and Lonicerae flos in different habitats by HPLC].

OBJECTIVE: To establish an HPLC method for simultaneous determination of six organic acids in Lonicerae japonicae Flos and Lonicerae Flos in different habitats. METHODS: The chromatographic separation was carried out on a Waters C18 column (4. 6 mm x 250 mm, 5 microm) with gradient elution of acetonitrile and 0.1% phosphoric acid at a flow rate of 1 mL/min. The detection wave-length was 326 nm. RESULTS: The contents of neochlorogenic acid and cryptochlorogenic acid in Lonicerae japonicae Flos in different habitats were very low. The contents of chlorogenic acid in Lonicerae japonicae Flos in Pingyi, Fei County, Fengqiu and Jvlu were significantly higher than that in Shangluo, but the contents of other organic acids were similar. The contents of six kinds of organic acids in Lonicerae Flos in different origins were obviously higher than those in Lonicerae japonicae Flos. CONCLUSION: A simple, accurate and credible method is developed and validated for quality control of six organic acids from Lonicerae japonicae Flos and Lonicerae Flos.

A highly sensitive and selective competition assay for the detection of cysteine using mercury-specific DNA, Hg and Sybr Green I.

We here report a rapid, sensitive, selective and label-free fluorescence detection method for cysteine (Cys). The conformation of mercury-specific DNA (MSD) changes from a random coil form to a hairpin structure in the presence of Hg2+ due to the formation of a thymine-Hg2+ -thymine (T-Hg2+ -T) complex. Cys can selectively coordinate with Hg2+ and extract it from the thymine-Hg2+ -thymine complex. The hairpin structure dehybridizes and the fluorescence intensity of Sybr Green I (SG) decreases upon addition of Cys because SG efficiently discriminates mercury-specific DNA and mercury-specific DNA/Hg2+ complex. The detection can be finished within 5 min with high sensitivity and selectivity. In addition, we can obtain variable dynamic ranges for Cys by changing the concentration of MSD/Hg2+.

Amplified fluorescent recognition of g-quadruplex folding with a cationic conjugated polymer and DNA intercalator.

The single stranded DNA (ssDNA) with G-rich sequence can fold into G-quadruplex via intramolecular hydrogen-bonding interaction in the presence of ligand. This structure conversion can be specifically detected by a fluorescence method based on different interaction between SYBR Green I (SG) and various DNA structures. SG is proved to intercalate into G-quadruplex and results in high fluorescence intensity, which can be further amplified by 6-fold through fluorescence resonance energy transfer (FRET) from a water-soluble cationic conjugated polymer (CCP) to SG due to the high affinity of positively charged CCP to negatively charged rigid G-quadruplex, whereas it is not performed for ssDNA in the absence of K(+). As a result, the ssDNA/SG/CCP complex can be used to detect potassium ions with improved selectivity in a label-free and cost-effective manner.