Ferroelectricity of ice nanotube forests grown in three-dimensional graphene: the electric field effect.

Generating diverse ferroelectric ice nanotubes (NTs) efficiently has always been challenging, but matters in nanomaterial synthesis and processing technology. In the present work, we propose a method of growing ice NT forests in a single cooling process. A three-dimensional (3D) graphene structure was selected to behave as a representative container in which a batch of (5, 0) ice NTs was formed simultaneously under the cooling process from molecular dynamics simulation. Other similar 3D graphene structures but with different hole configurations, like uniform triangle or both triangle and pentagon, were also tested, revealing that ice NTs with different tube indices, i.e. both (3, 0) and (5, 0), could also be formed at the same time. Intriguingly, the orientations of the dipole moments of the water molecules of an ice NT formed were independent of each other, making the net ferroelectricity of the whole system weakened or even cancelled. An electric field could help change the orientation of the water molecules of the already obtained ice NTs and even twist the tube to be a spiral (5, 1) one if it was applied during the cooling process, such that the net ferroelectricity was greatly improved. The underlying physical mechanism of all phase transition phenomena, including the improvement of the ferroelectricity under an electric field, were explored in depth from the phase transition curves and structural point of view. The obtained results are of significant application value for improving the preparation efficiency of nano-ferroelectric materials, which are prosperous in nano-devices.

DFT characterization of a new possible two-dimensional BN allotrope with a biphenylene network structure.

The pioneering work on the newly experimentally synthesized biphenylene network C has triggered a worldwide tide of research on its family material counterparts. In this study, a biphenylene network BN structure was theoretically characterized by density functional theory (DFT) calculations. Initially, the structure's mechanical and thermal stabilities were evaluated. There were no imaginary frequencies in the phonon dispersion curve, indicating that the structure was mechanically stable. Additionally, the energy barrier for forming a biphenylene network BN structure from perfect pristine 2D h-BN is substantially less than that for forming a biphenylene network C from a perfect graphene sheet, as can be explained from the greater structure distortion in the biphenylene network BN with lower bond stress which thus caused lower energy. The electronic band structure and detailed projected density of states analysis indicated that the biphenylene network BN is a semiconductor with the valence band maximum (VBM) and the conduction band minimum (CBM) states from the pz orbitals of N and B atoms with sp2 hybridization. Finally, a bilayer structure was also proposed. Our obtained results provide more insights into two-dimensional biphenylene network BN based structures and those family materials which could be widely used in relevant nanoelectronic devices.

Integrated Bioinformatic Analysis and Experimental Validation to Reveal the Mechanisms of Xinfeng Capsule against Rheumatoid Arthritis.

BACKGROUND: Xinfeng capsule (XFC) is a well-known drug against rheumatoid arthritis (RA). However, the combination mechanisms of XFC on RA remain unclear. OBJECTIVE: The purpose of this study is to explore the mechanisms of XFC against RA in terms of compounds, targets, and signaling pathways via network pharmacology. METHODS: The bioactive compounds and potential targets of XFC were extracted from TCMSP and BATMAN-TCM database, and the putative RA-related targets were determined from the DisGeNET, PHGKB, PharmGKB, and CTD database. The approach of protein-protein interaction, gene ontology analysis, and kyoto encyclopedia of genes and genomes pathway enrichment analysis were constructed, respectively. In animal experiments, we evaluated the expression of core targets. RESULTS: We found that XFC handled 30 active compounds and 131 common target genes. Among them, mairin, folic acid, cholesterol, and triptolide in XFC were selected as the central active compounds against RA. The mechanisms of XFC on RA which concerned critical targets were protein kinase B (AKT1) and tumor necrosis factor (TNF). In vivo, we found that the expression levels of AKT1 and TNF in the modeling group were significantly increased but reversed by XFC. CONCLUSION: The combination mechanisms of XFC were elucidated in terms of components and targets and signaling pathways, which may be related to inhibiting the proliferation of synovial cells and inflammation.

Stretched three-dimensional white graphene with a tremendous lattice thermal conductivity increase rate.

Despite the increasing interest in the physical properties of the newly synthesized three-dimensional (3D) nano-architectured graphene, there are still few studies on the thermal transport properties of this family of materials. In the present work, heat transport of 3D h-BN and its mechanical response are systematically explored through first principles calculations. It is fascinating to find that the thermal conductivity of the 3D h-BN honeycomb structure could be significantly modulated by mechanical tension. Its lattice thermal conductivity perpendicular to the hole axis increases by 7.2 times at 6% critical strain, compared to only 0.67 times for that of the strained 3D graphene counterpart. The structure's thermal conductivity versus mechanical tension differs quantitatively and qualitatively from the monotonic downward trend of traditional bulk diamond or silicon under tension. This deviation from the classic behavior could be attributed to the modification of the phonon lifetimes, together with the competition between group velocities of low- and high-lying phonons under strain. Finally, the phonon vibrational modes contribution analysis indicates that the BN ribbon atoms contribute mainly at a lower frequency range. Our results provide important insights into potential employment of nano-architectured 3D white graphene for thermal management in relevant industrial applications.

Network pharmacology approach and molecular docking to explore the potential mechanism of Wu-Wei-Wen-Tong Chubi capsules in rheumatoid arthritis.

Network pharmacology, a holistic approach based on the theory of biological network technology, integrates information from biological systems, drugs, and diseases. Here, this theory was used to predict the targets of Wu-Wei-Wen-Tong Chubi capsule (WWWT) to explore the mechanism in the treatment of rheumatoid arthritis (RA). The ingredients of each herbal medicine in WWWT were collected from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), and the active ingredients were screened through bioavailability (OB) ≥30% and drug-likeness (DL) ≥ 0.18. SwissTargetPrection and TCMSP were utilized to calculate and predict the targets of active ingredients. RA-related targets were obtained by searching the Genecards and OMIM databases. The common targets of RA and WWWT were used for gene ontology (GO), KEGG pathway enrichment, protein-protein interaction (PPI) analysis, and molecular docking. And then, four key genes were screened for subsequent verification experiments. In total, 90 active compounds and 330 potential targets of WWWT, 1310 targets of RA, and 135 intersection targets were found. Additionally, GO and pathway analysis identified 4610 significant GO terms and 147 significant KEGG pathways. Based on the PPI network, 11 key genes including IL-6, MMP-9, and TNF-α were screened out for molecular docking. Molecular docking showed that these key genes have good binding activities to active compounds of WWWT such as oroxylin a, kaempferol, and luteolin. Simultaneously, Western blot experimental validation demonstrated that the protein expressions of IL-6, MMP-9, TNF-α, and VEGFA significantly decreased after WWWT treatment. The mechanism of WWWT in treating RA involves multiple active compounds acting on multiple targets, and multiple pathways, which provides an important reference for further elucidation the mechanism and clinical applications of WWWT in the treatment of RA.

Uterine Metabolomics Reveals Protection of Taohong Siwu Decoction Against Abnormal Uterine Bleeding.

Incomplete abortion, a procedure for terminating pregnancy, will lead to abnormal uterine bleeding (AUB), infections, and even death. Taohong Siwu decoction (TSD) is a traditional Chinese medicine (TCM) formula, which has been developed to treat AUB for hundreds of years. However, the mechanism of the protective effect of TSD against AUB is not clear. We performed mass spectrometry (MS) of uterine samples to observe metabolic profile resulting from the treatment with TSD. An integrated gas chromatography-mass spectrometry and liquid chromatography-mass spectrometry based untargeted metabolomics approach combined with multivariate statistical analyses were used to investigate the metabolic profile of TSD against AUB. There was clear separation between pregnant and incomplete aborting rats as well as incomplete aborting and TSD administered rats. Based on random forest algorithm and receiver operator characteristic analysis, 12 biomarkers were optimized related to TSD administered. The effect of TSD on AUB are related to several pathways, such as AA metabolism, glyoxylate and dicarboxylate metabolism, alanine, aspartate, and glutamate metabolism. To our knowledge, this is the first uterine metabolomics study focusing on TSD on AUB and provide a new perspective for explaining the mechanism of TSD on AUB.

Rapid identification of chemical profile in Gandou decoction by UPLC-Q-TOF-MSE coupled with novel informatics UNIFI platform.

Gandou decoction (GDD), a well-known traditional Chinese medicine (TCM) formula, has been widely used for decades to treat Wilson's disease (WD) in China due to its remarkable clinical effects. However, the chemical constituents of GDD still remain unclear because of their complexity. In this work, a reliable and sensitive strategy based on ultra-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UPLC-Q-TOF-MSE) and UNIFI informatics platform was applied to investigate the chemical components in GDD. In total, 96 compounds including anthraquinones, alkaloids, protostane triterpenoids, flavonoids, triterpenoid saponins, tannins, curcuminoids, etc, were identified or tentatively characterized from GDD by comparing their retention time, accurate mass within 5 ppm error and MSE fragmentation patterns. Among them, eleven compounds were confirmed unambiguously with reference standards. Representative compounds in different chemical structure types were analyzed in fragmentation patterns and characteristic ions. Moreover, to better understand the chemical contribution of individual herbs to the whole decoction, the corresponding each herb in GDD was also detected. This study developed a rapid method for characterizing the chemical constituents in GDD, which could not only be used for chemical standardization and quality control, but also be helpful for further research of GDD in vivo.

Effect of the traditional Chinese medicine Qi Teng Xiao Zhuo granules on chronic glomerulonephritis rats studied by using long noncoding RNAs expression profiling.

AIM OF THE STUDY: Chronic glomerulonephritis (CGN) is the most common form of primary glomerular disease. Qi Teng Xiao Zhuo granules have been proposed as a prescription of traditional Chinese medicine (TCM) for treatment of CGN, however,the comprehensive molecular mechanism underlying this therapeutic effectremains unclear to date. Our study aimed to evaluate and analyze the possible roles and molecular mechanisms of Qi Teng Xiao Zhuo granule-mediated treatment of CGN induced by adriamycin in rats. MATERIALS AND METHODS: RNA-sequencing and real-time polymerase chain reaction (RT-PCR) were applied to identify specifically expressed long noncoding RNAs (lncRNAs) in glomerular tissues of rats from the control group, adriamycin-induced group, and Qi Teng Xiao Zhuo granules group (n = 3). Differentially expressed lncRNAs and mRNAs (messengerRNAs) were screened out among the 3 groups. Gene ontology (GO) and pathway enrichment analyses were performed to analyze the biological functions and pathways for mRNAs. LncRNA-mRNA co-expression network was constructed to analyse for the genes. The protein-protein interaction (PPI) network was visualized. RESULTS: A total of 473 significantly up and down-regulated lncRNAs, 753 up and down-regulated mRNAs were identified. Additionally, it is worth noting that TOP2a (topoisomerase (DNA) II alpha), with the highest connectivity degree in PPI network, was enriched in variouskinds of pathways. Coding-non-coding gene co-expression networks (CNC network) were drawn based on the correlation analysis between lncRNAs and mRNAs. Ten lncRNAs, NONRATT009275.2, NONRATT025409.2, NONRATT025419.2, MSTRG.7681.1, ENSRNOT00000084373, NONRATT000512.2, NONRATT006734.2, ENSRNOT00000084386, NONRATT021738.2, ENSRNOT00000084080, were selected to analyse the relationship between LncRNAs and Qi Teng Xiao Zhuo granules via the CNC network (Coding-non-coding gene co-expression networks) and GO analysis. Real-time PCR results confirmed that the six lncRNAs were specifically expressed in the Qi Teng Xiao Zhuo granules rats. CONCLUSIONS: The ten lncRNAs might play important roles in the Qi Teng Xiao Zhuo granules treatment of CGN. Key genes, such as Ptprc (protein tyrosine phosphatase, receptor type, C), TOP2a, Fos (FBJ osteosarcoma oncogene), Myc (myelocytomatosis oncogene), etc, may be crucial biomarkers for Qi Teng Xiao Zhuo granules.

A microemulsion high-performance liquid chromatography (MELC) method for the separation and determination of hydrolyzed tenuifolin in Radix Polygalae.

Tenuifolin was used as a reliable chemical marker for the quality control of Radix Polygalae. The determination of tenuifolin is challenging because the analyte molecule lacks a suitable chromophore. The aim of this study was to establish a microemulsion high-performance liquid chromatography (MELC) method which is robust and sensitive, and can separate and determine tenuifolin in Radix Polygalae using an oil-in-water (O/W) microemulsion mobile phase. The separations were performed on a C18 (4.6 × 250 mm, 5 µm) column at 25 °C using a flow rate of 1.0 mL/min, and an ultraviolet detection wavelength of 210 nm. The microemulsion mobile phase comprised 2.8% (w/v) sodium dodecyl sulfate (SDS), 7.0% (v/v) n-butanol, 0.8% (v/v) n-octane and 0.1% (v/v) aqueous orthophosphate buffer (H3PO4). The linearity analysis of tenuifolin showed a correlation coefficient of 0.9923 in the concentration range of 48.00-960.00 µg/mL. The accuracy of the method based on three concentration levels ranged from 96.23% to 99.28%; the limit of detection (LOD) was 2.34 µg/mL, and the limit of quantification (LOQ) was 6.76 µg/mL. The results of our study indicated that the optimized MELC method was sensitive and robust, and can be widely applied for the separation and determination of tenuifolin in Radix Polygalae.

Integrative analysis of the contribution of mRNAs and long non­coding RNAs to the pathogenesis of asthma.

Asthma, a common but poorly controlled disease, is one of the most serious health problems worldwide; however, the mechanisms underlying the development of asthma remain unknown. Long non­coding RNAs (lncRNAs) and mRNAs serve important roles in the initiation and progression of various diseases. The present study aimed to investigate the role of differentially expressed lncRNAs and mRNAs associated with asthma. Differentially expressed lncRNAs and mRNAs were screened between the expression data of 62 patients with asthma and 43 healthy controls. Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses were performed to investigate the biological functions and pathways associated with the lncRNAs and mRNAs identified. Protein­protein interaction (PPI) networks were subsequently generated. In addition, lncRNA­mRNA weighted co­expression networks were obtained. In total, 159 differentially expressed lncRNAs and 1,261 mRNAs were identified. GO and KEGG analyses revealed that differentially expressed mRNAs regulated asthma by participating in the 'vascular endothelial (VEGF) signaling pathway', 'oxidative phosphorylation', 'Fc ε RI signaling pathway', 'amino sugar and nucleotide sugar metabolism', 'histidine metabolism', 'ß­alanine metabolism' and 'extracellular matrix­receptor interaction' (P<0.05). Furthermore, protein kinase B 1 had the highest connectivity degree in the PPI network, and was significantly enriched in the 'VEGF signaling pathway' and 'Fc ε RI signaling pathway'. A total of 8 lncRNAs in the lncRNA­mRNA co­expression network were reported to interact with 52 differentially expressed genes, which were enriched in asthma­associated GO and KEGG pathways. The results obtained in the present study may provide insight into the profile of differentially expressed lncRNAs associated with asthma. The identification of a cluster of dysregulated lncRNAs and mRNAs may serve as a potential therapeutic strategy to reverse the progression of asthma.

Metabolic profiling of copper-laden hepatolenticular degeneration model rats and the interventional effects of Gandou decoction using UPLC-Q-TOF/MS.

The direct cause of hepatolenticular degeneration (HLD) is copper metabolic disorder caused by autosomal recessive inheritance. Gandou decoction (GDD), a classical traditional Chinese medicine formula, exhibits unambiguous therapeutic effect on HLD in China for decades. However, the mechanism of effect on HLD is not clear. With this purpose, the effects of copper content and histopathology inspection on the HLD rat model were investigated. Then, metabolomics study based on ultra-performance liquid chromatography quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF/MSE) analysis and multivariate statistical analysis was adopted to further reveal the mechanism of action of GDD against HLD. The results showed that the characteristics of liver tissues after GDD treatment were significantly reversed, close to the control group, suggesting that GDD has a therapeutic effect on HLD. Furthermore, HLD interferes with 2 metabolites of the metabolic pathway in rats. Among them, up-regulation of Lactic acid, Tryptophan, Phenylalanine, Triacylglycerol and down-regulation of Linoleic acid, Alpha Linolenic acid, Phosphatidylcholine, Taurine is particularly significant. Analysis of metabolic pathways by a unique pathway analysis revealed significant changes in several pathways including lipid metabolism, amino metabolism and glucose metabolism in HLD. This study showed that GDD could provide satisfactory therapeutic effects on HLD and metabolomics study can be utilized to further understand the molecular mechanisms.

[Wuwei Wentong Chubi Capsule promotes the autophagy in synovial tissue of adjuvant-induced arthritis rats and its mechanism].

Objective To evaluate the effect of Wuwei Wentong Chubi (WWWTCB) Capsule on the PI3K/AKT/mTOR signaling pathway in the synovial tissues of adjuvant-induced arthritis (AA) rats, and investigate its potential pharmacological mechanisms of treating rheumatoid arthritis. Methods Sixty Sprague Dawley (SD) rats were randomly assigned into six groups evenly: normal group, model group, WWWTCB groups at 0.80, 1.60, 3.20 g/kg body mass, and tripterygium glycosides tablet (TPT) group at 40 mg/kg body mass. Except for the normal group, the other five groups were induced into AA models with Complete Freund's Adjuvant (CFA). The WWWTCB or TPT, was administrated from day 12 after injection of CFA by gavage, once a day for 12 days. After that, unaffected ankle-joint tissues from the AA rats were collected for histopathological examination. The mRNA levels of PI3K, AKT, mTOR, p70s6 and beclin1 in the synovial tissue were detected by real-time quantitative PCR. Meanwhile, the protein levels of PI3K, AKT, p-AKT, mTOR, p-mTOR, p70s6, p-p70s6 and beclin1 were determined by immunofluorescence histochemical staining and/or Western blotting. Results Compared with the model group, WWWTCB (1.60, 3.20 g/kg body mass) groups showed less ankle-joint injury and decreased proliferation of synovial cells in the ankle-joint tissues. In addition, the administration of WWWTCB decreased the mRNA and protein levels of PI3K, AKT, p-AKT, mTOR, p-mTOR, p70s6 and p-p70s6, while increased the level of beclin1. Conclusion WWWTCB ameliorated AA in rats. The improvement might be closely related to the inhibitory effect of WWWTCB on the PI3K/AKT/mTOR signaling pathway and its promoting effect on the autophagy activity of synovial cells.

[Protective effects of Qizhen Jiangtang granules in diabetic nephropathy rats].

OBJECTIVE: To study the curative and protective effects of Qizhen Jiangtang Granules in the diabetic nephropathy (DN) model rats. METHODS: Healthy SD rats were fed a high-sucrose and high-fat diet and intraperitoneal injection of streptozotocin (STZ, 30 mg/kg) to establish the DN model. The rats were divided into six groups including normal control group,model group, positive control group, high-dosage group(200 mg/kg), medium-dosage group (100 mg/kg), and low-dosage group(50 mg/kg). After oral administration of Qizhen Jiangtang Granules for eight weeks, FBG,TG,TC, LDL-c, HDL-c, SCr and BUN levels in rats serum were determined, while the pathological damage of kidney tissue with PAS and HE staining were observed under microscope. RESULTS: After treatment, TG, TC, LDL-c,SCr and BUN levels were significantly decreased(P <0. 05), and HDL-c level was significantly increased(P <0. 05). The treatment also alleviated the pathological damage of kidney tissue. CONCLUSION: Qizhen Jiangtang Granules have a protective effect against kidney damage in DN model rats. The mechanism may be related to the regulation of lipid and sugar levels in serum.

[Effect of Panax notoginseng saponins on cytokines in liver fibrosis rats].

OBJECTIVE: To observe the effect of Panax notoginseng saponins (PNS) on cytokines production in liver fibrosis rats and its mechanism. METHODS: SD rats were randomly divided into 6 groups, including normal group, liver fibrosis model group, PNS (50, 100, 200 mg/kg) treated groups and Col group. Rat liver fibrosis was induced by CCl4 twice a week for 18 weeks. PNS were administered daily from the 9th week for 10 weeks. The IL-1, IL-6, IL-10, TNF-alpha level in serum were determined by radioimmunity. The degree of liver fibrosis was observed by HE and immuninochemistry. The expression of TGF-beta, TNF-alpha mRNA were detected by RT-PCR technology. RESULTS: Compared with the fibrotic model group, PNS (100, 200 mg/kg) could not only significantly reduce histopathological change, but also effectively decrease the level of IL-1, IL-6, NF-kappaB, TNF-alpha ,TGF-beta, and increase the level of IL-10. CONCLUSION: PNS has protective effect on liver fibrosis and it maybe related to regulating cytokine network.