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Background Bone disease causes short-term or long-term physical pain and disability. It is necessary to explore new drug for bone-related disease. This study aimed to explore the role and mechanism of Salidroside in promoting osteogenic differentiation of adipose-derived stromal cells (ADSCs). Methods ADSCs were isolated and treated with different dose of Salidroside. Cell count kit-8 (CCK-8) assay was performed to assess the cell viability of ADSCs. Then, ALP and ARS staining were conducted to assess the early and late osteogenic capacity of ADSCs, respectively. Then, differentially expressed genes were obtained by R software. Then, Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis of the differentially expressed genes were further analyzed. The expression of OCN, COL1A1, RUNX2, WNT3A, and β-catenin were measured by real-time PCR and Western blot analysis. Last, β-catenin was silenced by small interfering RNA. Results Salidroside significantly increased the ADSCs viability at a dose-response manner. Moreover, Salidroside enhanced osteogenic capacity of ADSCs, which are identified by enhanced ALP activity and calcium deposition. A total of 543 differentially expressed genes were identified between normal and Salidroside-treated ADSCs. Among these differentially expressed genes, 345 genes were upregulated and 198 genes were downregulated. Differentially expressed genes enriched in the Wnt/β-catenin signaling pathway. Western blot assay indicated that Salidroside enhanced the WNT3A and β-catenin expression. Silencing β-catenin partially reversed the promotion effects of Salidroside. PCR and Western blot results further confirmed these results. Conclusion Salidroside promoted osteogenic differentiation of ADSCs through Wnt/β-catenin signaling pathway. more...

Presbycusis is the cumulative effect of aging on hearing. Recent studies have shown that common mitochondrial gene deletions are closely related to deafness caused by degenerative changes in the auditory system, and some of these nuclear factors are proposed to participate in the regulation of mitochondrial function. However, the detailed mechanisms involved in age-related degeneration of the auditory systems have not yet been fully elucidated. In this study, we found that FOXG1 plays an important role in the auditory degeneration process through regulation of macroautophagy/autophagy. Inhibition of FOXG1 decreased the autophagy activity and led to the accumulation of reactive oxygen species and subsequent apoptosis of cochlear hair cells. Recent clinical studies have found that aspirin plays important roles in the prevention and treatment of various diseases by regulating autophagy and mitochondria function. In this study, we found that aspirin increased the expression of FOXG1, which further activated autophagy and reduced the production of reactive oxygen species and inhibited apoptosis, and thus promoted the survival of mimetic aging HCs and HC-like OC-1 cells. This study demonstrates the regulatory function of the FOXG1 transcription factor through the autophagy pathway during hair cell degeneration in presbycusis, and it provides a new molecular approach for the treatment of age-related hearing loss. Abbreviations: AHL: age-related hearing loss; baf: bafilomycin A1; CD: common deletion; D-gal: D-galactose; GO: glucose oxidase; HC: hair cells; mtDNA: mitochondrial DNA; RAP: rapamycin; ROS: reactive oxygen species; TMRE: tetramethylrhodamine, ethyl ester more...

For highly conserved mammalian protein, chicken is a suitable immune host to generate antibodies. Monoclonal antibodies have been successfully targeted with immunity checkpoint proteins as a means of cancer treatment; this treatment enhances tumor-specific immunity responses through immunoregulation. Studies have identified the importance of B7-H4 in immunoregulation and its use as a potential target for cancer treatment. High levels of B7-H4 expression are found in tumor tissues and are associated with adverse clinical and pathological characteristics. Using the phage display technique, this study isolated specific single-chain antibody fragments (scFvs) against B7-H4 from chickens. Our experiment proved that B7-H4 clearly induced the inhibition of T-cell activation. Therefore, use of anti-B7-H4 scFvs can effectively block the exhaustion of immunity cells and also stimulate and activate T-cells in peripheral blood mononuclear cells. Sequence analysis revealed that two isolated scFv S2 and S4 have the same VH complementarity-determining regions (CDRs) sequence. Molecule docking was employed to simulate the complex structures of scFv with B7-H4 to analyze the interaction. Our findings revealed that both scFvs employed CDR-H1 and CDR-H3 as main driving forces and had strong binding effects with the B7-H4. The affinity of scFv S2 was better because the CDR-L2 loop of the scFv S2 had three more hydrogen bond interactions with B7-H4. The results of this experiment suggest the usefulness of B7-H4 as a target for immunity checkpoints; the isolated B7-H4-specific chicken antibodies have the potential for use in future cancer immunotherapy applications. more...

The trypsin-assisted extraction of polysaccharides from Allium cepa L. was optimized using the response surface methodology (RSM). The optimum extraction conditions were extraction temperature, ext... more...

Hitting SARS-CoV-2 in a new spot A key target for therapeutic antibodies against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the spike protein, a trimeric protein complex with each monomer comprising an S1 and an S2 domain that mediate binding to host cells and membrane fusion, respectively. In addition to the receptor binding domain (RBD), S1 has an N-terminal domain (NTD). In searching for neutralizing antibodies, there has been a focus on the RBD. Chi et al. isolated antibodies from 10 convalescent patients and identified an antibody that potently neutralizes the virus but does not bind the RBD. Cryo–electron microscopy revealed the epitope as the NTD. This NTD-targeting antibody may be useful to combine with RBD-targeting antibodies in therapeutic cocktails. Science , this issue p. 650 more...

Undaria pinnatifida (U. pinnatifida) polysaccharides (UPPS) are considered to be the major bioactive components of U. pinnatifida. The aim of the present study was to investigate the separation, sulfated modification, characterization and monosaccharide composition of UPPS. The optimal processing conditions were as follows: Distilled water-to-solid ratio, 50 ml/g; extraction time, 300 min; and extraction temperature, 90˚C. The major polysaccharide fraction of U. pinnatifida (UPPS-B1) was purified via DEAE-52 and Sephadex G-200 column chromatography. The chlorosulfonic acid-pyridine method was applied for sulfation modification. UPPS-B1 and sulfated (S)-UPPS-B1 were characterized via chemical analysis, ultraviolet-visible and Fourier-transformed infrared spectroscopy, gas chromatography and high-performance liquid chromatography. The total sugar content of UPPS-B1 and S-UPPS-B1 was 79.78 and 77.28%, respectively. The sulfate radical content of UPPS-B1 and S-UPPS-B1 was 8.53 and 29.12%, whilst the content of uronic acid was 9.29 and 7.98%, respectively. The average molecular weight of UPPS-B1 and S-UPPS-B1 was determined to be 37 and 110 kD, respectively. UPPS-B1 was considered to be a heteropolysaccharide composed of xylose, mannose, glucose and galactose at a ratio of 7.9:8.7:12.0:9.8. In addition, S-UPPS-B1 was a heteropolysaccharide composed of xylose, mannose, glucose and galactose at a ratio of 1.0:9.7:6.4:1.6. The results of the tumor growth inhibition experiment demonstrated that UPPS-B1 exhibited anti-tumor activity in vivo, which was improved following sulfation to yield S-UPPS-B1. more...

The aggregation-induced emission (AIE) mechanism of restriction of double-bond rotation (RDBR) was utilized to design an excellent solid emitter and sensor for the first time. Thus, cis-tetraphenylethylene (TPE) macrocycle diammoniums were synthesized and bound to a DNA chain by its two ammonium arms. The formed TPE dicycle at the cis position restricted the rotation of the double bond in both the ground and excited states, resulting in AIE enhancement, chiroptical performance enhancement, and sensing enhancement. more...

In this work, we chose the fluorophore Berberrubine to develop a selective probe for hydrogen polysulfide (H2Sn), and applied it into the detection in both food samples and living cells. The developed probe, HER9SS, suggested practical steadiness and serviceability, especially for multi-scene detection. The detecting system was stable in relatively wide pH (7.0–11.0) and temperature (25–45 °C) ranges. Both the storage of BER9SS in solid or in solution could maintain the steadiness over 7 d. BER9SS also indicated advantages including rapid response (within 15 min), high sensitivity (LOD = 0.02 μM; LOQ = 0.01 μM), long linear range (0–15.0 equivalent) and high selectivity among competing analytes. The recovery ranging in 95.23% − 104.8% in the applications in food sources samples (including water and plants) and food samples inferred the practical potential of BER9SS. In biological imaging, BER9SS could achieve both the dose-dependent monitoring and the β-lapachone-induced generation of H2Sn. Therefore, the information in this work might be useful for the development of fluorescent probes from natural products for multi-scene applications in future, especially with the corresponding attentions on the practicability and serviceability. more...

The Astragalus membranaceus polysaccharides (APS) can improve immunity and enhance treatment reactions. This study analyzed the effects of effective antivascular endothelial growth factor (anti-VEGF) antibody production in mice treated with APS. After APS treatment, the serum of mice produced the antibody reactions that can cross-validate VEGF. The isolated single-chain fragment variable (scFv) antibodies could neutralize VEGF and inhibit in vivo tumor growth. Of the scFvs, scFv 4E can significantly compete the interaction of bevacizumab with VEGF. In cell experiments, scFv 4E effectively inhibited human umbilical vein endothelial cells induced by VEGF in vitro. In a matrix gel-assisted angiogenesis model, scFv 4E significantly inhibited angiogenesis reactions. In addition, in a xenograft model established in the colorectal cancer cell strain HCT116, scFv 4E treatment inhibited tumor growth by up to 52.7%. Finally, molecule docking was performed to simulate the complex interactions of scFv 4E and VEGF, the main driving forces of which involve the hydrophobic interactions and hydrogen bonds of Tyr108 and Tyr 109 of the complementarity-determining region H3 loop with VEGF. The results help in establishing antibody library with high diversity for selecting antibodies with specificity. In addition, this study indirectly expounded the correlations of APS enhancing immunity regulation in vivo. more...

This paper presents a biomimetic rose petal whose contact angle hysteresis can be reversibly tuned by photo-illumination. With azobenzene interpenetrating polymer network, the micron- and nano-scale surface structure of a rose petal was duplicated. By changing the exposure light wavelength, the surface free energy of the artificial petal was modulated between trans-to-cis azobenzene photo-isomerations. The static contact angle of the artificial petal can be tuned to range from 99.2 ± 0.9° to 140.9 ± 1.8°. The contact angle hysteresis between 50.3 ± 0.6° and >84° can be achieved. Comparing to the value measured on a real rose petal, the fabricated counterpart presents more prominent petal effect in terms of larger static contact angle and greater contact angle hysteresis. more...

Acetone is one of the most commonly used solvents in industrial production. It must be monitored because it easily pollutes the environment due to its strong volatility. Graphene is considered to be excellent gas-adsorbing material. This work used the first principle calculation to study the adsorption property of acetone, CO2, CO, and N2 on Ti-doped graphene (TG). The adsorption properties of TG for the four gases were compared through adsorption energy (Eads), the partial density of states, Bader charge, and charge density analyses. Results showed that the strengths of gas adsorption on TG under the same conditions followed the order of C3H6O > N2>CO > CO2, indicating that TG has a certain selectivity for acetone. In acetone adsorption, the maximum |Eads| can reach 0.755 eV, the charge transfer between TG and acetone was 0.248 e, and the orbital hybridization of Ti and O atoms in acetone indicated the presence of a chemical bond between the atoms. Therefore, Ti-doped graphene has good adsorption and selectivity to acetone gas, which can provide new ideas for the development and application of gas sensors. more...

Luminescent molecular thermometers have attracted great attention due to their potential application for temperature detection in special environments. By a very simple one-step method, we have synthesized one novel cuprous compound, [I@Cu8(HMTZ)(MTZ)7]·MeCN·2H2O (I@Cu8), which consists of an infrequent octatomic [I@Cu8S8] ring. Importantly, compound I@Cu8 features dual-emitting behavior and shows successive visual luminescent emissions varying from green, to yellow, to orange, and then to red in the temperature range of 80–300 K, suggesting potential application for a luminescent molecular thermometer. more...

First-principles plane-wave calculations were employed to study the phase transitions, electronic and optical properties of chalcopyrite CuInS2 (CIS) under pressure, which is a promising semiconductor compound material for nonlinear optical, photovoltaic and bio-applications. From the variations of Gibbs free energy and volume with pressure, we confirmed an experimentally found phase transformation of CIS from tetragonal I 4 ¯ 2d structure into the cubic Fm 3 ¯ m phase. It occurs at 7.9 GPa with a volume reduction of 15.6%, which are comparable with the experimental values of 9.5 GPa and 12%. A new possible phase transition of CIS from the cubic Fm 3 ¯ m structure to the orthorhombic Cmcm structure under higher pressure was predicted occurring at 49.6 GPa with a volume reduction about 0.64%. Using the more accurate HSE06 functional, we found that the growth rate of energy gap with pressure (dEg/dP) for the I 4 ¯ 2d phase is about 24.8 meV/GPa, very close to the experimental value of 24 meV/GPa. The calculated electronic properties for Fm 3 ¯ m and Cmcm phases show that CIS is a metallic material under high pressure, rather than a semiconductor. The optical absorption spectra indicate that with the increase of pressure the absorption edge of CIS becomes smaller while the optical energy gap is larger. more...

Background and purpose MicroRNAs (miRNAs) have been demonstrated to play crucial roles in the early stage of acute ischaemic stroke (AIS). The purpose of this study was to investigate the expression patterns of miRNAs in peripheral blood mononuclear cells (PBMCs) from AIS patients and further explore related molecular mechanisms in stroke-induced immunodeficiency syndrome (SIDS). Methods The miRNA expression patterns of PBMCs were detected by miRNA microarray and validated by quantitative real-time polymerase chain reaction (qRT-PCR) in AIS patients and healthy controls. Bioinformatics methods and luciferase reporter assays were used to detect the downstream target genes. Following stimulation with lipopolysaccharide and interleukin-4, the expression of miR-4443, tumor necrosis factor receptor associated factor 4 (TRAF4) and the nuclear factor kappa B (NF-κB) pathway were evaluated. Furthermore, transfection with miR-4443 mimic or inhibitor in the monocytes was carried out to gain insight into the mechanisms in SIDS. Results Interleukin-10 in AIS patients was significantly higher than that of healthy controls. The miRNA microarray analysis and qRTPCR validation showed that only miR-4443 was upregulated expressed in PBMCs from AIS patients, especially in monocytes. miR-4443 was shown to directly interact with the 3' untranslated regions of TRAF4, resulting in suppression of TRAF4 protein expression. Furthermore, the expression of miR-4443 and TRAF4 was regulated by stimulation with lipopolysaccharide or interleukin-4. Additionally, overexpression of miR-4443 suppressed the TRAF4/Iκα/NF-κB signaling pathway to activate the expression of anti-inflammatory cytokines in monocytes. Conclusions The increased expression of miR-4443 induced monocyte dysfunction by targeting TRAF4, which may function as a crucial mediator in SIDS. more...

BACKGROUND The aberrant glycosylation on proteins and lipids has been implicated in malignant transformations for promoting the tumorigenesis, metastasis, and evasion from the host immunity. The I-branching β-1,6-N-acetylglucosaminyltransferase, converting the straight i to branched I histo-blood group antigens, reportedly could influence the migration, invasion, and metastasis of solid tumors. STUDY DESIGN AND METHODS We first chose the highly cytotoxic natural killer (NK)-92MI cells as effector against leukemia for this cell line has been used in several clinical trials. Fluorescence-activated cell sorting and nonradioactive cytotoxicity assay were performed to reexamine the role of NK-activating receptors, their corresponding ligands, and the tumor-associated carbohydrate antigens in this NK-92MI-leukemia in vitro system. The I role on cytotoxic mechanism was further studied especially on the effector-target interactions by cytotoxic analysis and conjugate formation assay. RESULTS We showed that expression levels of leukemia surface ligands for NK-activating receptors did not positively reflect susceptibility to NK-92MI. Instead, the expression of I antigen on the leukemia cells was found important in mediating the susceptibility to NK targeting by affecting the interaction with effector cells. Furthermore, susceptibility was shown to dramatically increase while overexpressing branched I antigens on the I- cells. By both conjugate and cytotoxicity assay, we revealed that the presence of I antigen on leukemia cells enhanced the interaction with NK-92MI cells, increasing susceptibility to cell-mediated lysis. CONCLUSION In our system, branched I antigens on the leukemia were involved in the immunosurveillance mediated by NK cells specifically through affecting the effector-target interaction. more...

We employed the first-principles calculations to investigate F, Cl and H’s passivation effects for Cu 2 ZnSnS 4 (102)/WZ-ZnO (110) interface, in which the interface states mainly originate from Sn atoms. The interface states peaks can be reduced more or less by introducing F, Cl and H around Sn atom. H and F have a more efficient passivation effect than Cl atoms. The charge density difference and Bader atomic charge analysis suggests that F, Cl and H can get part of the electrons leading to interface states and that the interface states can be passivated by F, Cl or H atoms. more...

Ionic liquid (IL)-assisted pretreatment of lignocellulosic biomass has been extensively studied. Cellulose and hemicelluloses are rich resources of sugars for biofuels. Lignin is a valuable feedstock for aromatic-based platform chemicals. In this study, a series of ionic liquids (ILs) were prepared with one-step synthesis and were investigated for their activity to pretreat lignocelluloses. High yields of lignin (61.0% and 60.4%) were achieved through [Hpy]Cl and [Hmim]Cl pretreatment of poplar. Lignin yields of 51.7% and 50.3% were obtained with a [Hpy]Cl and [Hnmp]Cl pretreatment of bamboo. Improving enzymatic hydrolysis was observed from the regenerated poplar with [Hpy]Cl pretreatment and the regenerated bamboo with [Hmim]Cl pretreatment. The isolated fractions were characterized by FTIR (Fourier transform infrared) spectroscopy. SEM (Scanning electron microscopy) and XRD (X-ray diffractometry) were employed to examine the cellulose-rich materials. A 2D 1H–13C heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectroscopy was employed to analyze lignin fraction. These ionic liquids were particularly effective to extract lignin from lignocelluloses to obtain cellulose-rich materials for biofuels. more...

Background and purpose The effect of the triglyceride (TG) to high-density lipoprotein cholesterol (HDL-C) ratio (TG/HDL-C) on clinical outcomes of acute ischaemic stroke (AIS) patients is unclear. This study sought to determine whether the TG/HDL-C ratio in AIS patients is associated with worse outcomes at 3 months. Methods Acute ischaemic stroke patients who were admitted from 2011 to 2014 were enrolled in this study. TG, total cholesterol (TC), HDL-C and low-density lipoprotein cholesterol (LDL-C) were collected on admission. Three end-points were defined according to the modified Rankin scale (mRS) score at 3 months after symptom onset (excellent outcome, mRS 0–1; good outcome, mRS 0–2; and death, mRS 6). Results In all, 1006 patients were included (median age 68.5 years; 58.2% male). Higher TG, non-HDL-C and TG/HDL-C were strongly associated with the three end-points after adjustments: excellent [odds ratio (OR) = 1.39, OR 1.89 and OR 2.34, respectively] and good (OR 1.48, OR 2.90 and OR 4.12) outcomes, and death (OR 0.59, OR 0.29 and OR 0.26). According to receiver operating characteristic (ROC) analysis, the best discriminating factor was a TG/HDL-C ≥ 0.87 for excellent outcomes [area under the ROC curve (AUC) 0.596; sensitivity 73.3%; specificity 42.7%] and non-death (AUC 0.674; sensitivity 67.8%; specificity 60.6%) as well as a TG/HDL-C ≥ 1.01 for a good outcome (AUC 0.652; sensitivity 61.6%; specificity 63.2%). Patients with a TG/HDL-C < 0.87 had a 2.94-fold increased risk of death (95% confidence interval 1.89–4.55) compared with patients with a TG/HDL-C ≥ 0.87. Conclusions A lower TG/HDL-C was independently associated with death and worse outcome at 3 months in AIS. more...

Ionic liquid (IL)-assisted pretreatment is an important step in biochemical conversion of lignocellulosic biomass into biofuels. Design for low-cost ILs that efficiently work at a relatively low pretreatment temperature with a short processing time is of great interest. In this work, a functional acidic ionic liquid, 1-H-N-methyl-2-pyrrolidonium chloride ([Hnmp]Cl), was prepared by a simple synthetic procedure in a cost-effective manner and was then investigated for use in the pretreatment of lignocellulosic biomass. Factors including temperature, time, ratio of biomass to ionic liquid, and water content were studied to determine their impact on the pretreatment of lignocellulose; 91.39% of lignin content was recovered when the corn stalk was pretreated by pure [Hnmp]Cl at 100 °C for 45 min with a biomass loading of 5%. The highest glucose yield attained was 93.20% and the highest cellobiose yield was 18.76%, when the ratio of biomass to water was kept at 1:4. The pretreatment efficacy was dependent on the pretreatment temperature and processing time, which was more efficient for pure ionic liquid with respect to lignin recovery from lignocelluloses. However, more efficient enzymatic saccharification of cellulose-rich materials was achieved with aqueous ionic liquid. more...

Coordination compounds [In(Tab)2(Phen)2](PF6)3 (2), [In(Tab)2(Phen)2⋅In(Tab)4(Phen)](OAc)6 (3) and [In(Tab)4(Phen)](OAc)3 (4) (Tab=4-(Trimethylammonio)benzenethiolate; Phen=1,10-Phenanthroline) are formed via a counterintuitive solid-state synthesis involving the mix of In(OAc)3, TabHPF6 and Phen in various stoichiometries. The Tab-to-Phen ratios of 2−4 are opposite to the TabHPF6-to-Phen ratios of the starting materials. By comparison, the corresponding solution-state reactions provide 4 exclusively at high concentrations, and otherwise the Phen-free [In(Tab)4](OAc)3 (1). Reaction of In(OAc)3, TabHPF6 and a bulkier Dpphen (Dpphen=4,7-Diphenyl-1,10-phenanthroline) ligand in the solid state give [In(Tab)2(Dpphen)2](PF6)3 (5) exclusively, regardless of the reaction stoichiometry. Compounds 2, 4 and 5 associate with two fluorophore carboxyfluorescein (FAM) probe labelled DNA fragments (P-DNAs) through electrostatic, π-stacking and/or hydrogen-bonding interactions, forming P-DNA@2, P-DNA@4 and P-DNA@5 hybrids that quench the fluorescence of FAM via a photo-induced electron transfer process. These hybrids are further used as efficient and selective “turn-on” fluorescent sensors for HIV-1 ds-DNA and Sudan Ebolavirus RNA sequences with detection limits in the pM–nM range. more...

A novel and efficient In(OTf)3 and HOAc cooperatively catalyzed hydration of 1-haloalkynes is described. This method provides ready access to α-chloromethyl ketones, α-bromomethyl ketones and α-iodomethyl ketones in moderate to high yields from simple, inexpensive starting materials. A broad substrate scope is achieved, and the reaction is compatible with various functional groups, including alkoxy, trifluoromethyl, halide, hydroxyl, cyclohexyl, and heterocyclic groups. more...

A CuI-catalyzed reductive coupling of ketone-derived N-tosylhydrazones with amides is presented. Under the optimized conditions, an array of N-tosylhydrazones derived from aryl-alkyl and diaryl ketones could couple effectively with a wide variety of (hetero)aryl as well as aliphatic amides to afford the N-alkylated amides in high yields. The method represents the very few examples for reliably accessing secondary and tertiary amides through a reductive N-alkylation protocol. more...

To understand the mechanism for inhibition of hepatitis B virus (HBV) infection is important. In this study, single-chain variable fragment (scFv) antibodies were generated and directed to the pre-S2 epitope of HBV surface antigen (HBsAg). These human scFvs were isolated from a person with history of HBV infection by phage display technology. An evaluation of panning efficiency revealed that the eluted phage titer was increased, indicating that specific clones were enriched after panning. Selected scFvs were characterized with the recombinant HBsAg through Western blotting and enzyme-linked immunosorbent assay to confirm the binding ability. Flow cytometry analysis and immunocytochemical staining revealed that one scFv, S17, could recognize endogenous HBsAg expressed on the HepG2215 cell membrane. Moreover, the binding affinity of scFv S17 to the pre-S2 epitope was determined to be 4.2 × 10-8 M. Two ion interactions were observed as the major driving forces for scFv S17 interacting with pre-S2 by performing a rational molecular docking analysis. This study provides insights into the structural basis to understand the interactions between an antibody and the pre-S2 epitope. The functional scFv format can potentially be used in future immunotherapeutic applications. more...

First-principles phase diagram calculations based on density functional theory within the generalized gradient approximation in combination with Monte Carlo (MC) techniques and cluster expansion were performed for the ZnSe1−xSx alloys. Formation energies were used as a basis for fitting cluster expansion Hamiltonians. All formation energies of ZnSe1−xSx alloys are positive, showing that ZnSe1−xSx alloys is a miscibility gap system and has a tendency to phase separation. For ZnSe1−xSx alloys the phase diagram computed with conventional cluster expansion shows a miscibility gap with consolute temperature Tc=327 K. The contributions of lattice vibration reduce Tc to 281 K (about 15%). We presented a MC study of the spatial distribution of S and Se in ZnSe0.5S0.5 alloys. We found that, the system becomes more homogeneous including lattice vibration at lower temperature. It is consistence with the calculation of phase diagram of ZnSe1−xSx alloys. more...

Using first-principles plane-wave calculations within density functional theory, we theoretically studied the perfect WZ-CIS (1 0 0)/MoS 2 (−1 0 0) interface, including the atomic structure, bonding energy and electronic properties. After relaxation the atomic positions and the bond lengths change slightly on the interface. The WZ-CIS/MoS 2 interface can exist stably with the interface bonding energy about −0.65 J/m 2 . Via analysis density of states, difference charge density and Bader charges we find that the electrons are largely redistributed on the interface, and there are some interface states near the Fermi level, which are mainly caused by In-5 s orbital in the WZ-CIS region and S-3 p orbital in the MoS 2 region. On the interface the orbital hybridizations of different interfacial atoms highly enhance the bonding ability of the atoms. Electron transformation and orbital hybridization together promote the bonding between atoms and increase the adhesion energy of the interface. more...

Chemical investigation of the n-butanol-soluble layer of the MeOH extract of rice fermented with one endophytic fungal strain, Phomopsis sp. 11F0023, led to isolation of one new butenolide compound, namely phomobutenolide (1), together with three known compounds, ergosta-4,6,8(14),22-tetraen-3-one (2), cytochalasin H (3), and cytochalasin J (4). This strain was isolated from leaves of the species Eragrostis amabilis (L.) Wight & Arn., collected in the 19 Hectares Grassland Area, Siangshan District, Hsinchu City, Taiwan. Their structures were elucidated by spectroscopic analyses, including 1H and 13C NMR, 2D NMR (HSQC, HMBC, COSY, and NOESY), and HR-ESI-MS. more...

Ambient temperature solid state reaction of a preformed compound {[Pb(Tab)2]2(PF6)4}n (1) (TabH = 4-(trimethylammonio)benzenethiol) with two equiv. of 1,2-bis(4-pyridyl)ethylene (bpe) quantitatively produces a unique two-dimensional coordination polymer {[Pb(Tab)2(bpe)]2(PF6)4}n (2). The Ag(I)-doped coordination polymer {[Pb(Tab)2(bpe)]2(PF6)4·1.64AgNO3}n (2a) is readily prepared by immersing 2 into AgNO3 aqueous solution. Compared with its two precursors 1 and 2, 2a exhibits greatly enhanced catalytic activity towards the photodegradation of a family of 12 azo dyes within a short period of time under UV light irradiation and excellent adaptability on the elimination of azo dyes in water. It is anticipated that the ‘Ag(I)-doping’ synthetic strategy reported in this work may be applicable to other coordination polymer systems containing thiolate ligands for the preparation of various metal ion-doped multidimensional coordination polymers with new topological structures and better catalytic performances in the photodecomposition of azo dyes in industrial wastewater. more...

The reaction of ferrous salts and square planar tetracyanometallates [MII(CN)4]2- (M = Pd, Pt) with ligand 4-(1H-pyrazol-3-yl)pyridine (Hppy) resulted in the formation of two two-dimensional (2D) Hofmann-like coordination polymers (CPs) with general formula of {FeII(Hppy)2[MII(CN)4]}·H2O (M = Pd for 1Pd, Pt for 1Pt). The two CPs have been studied by variable-temperature single-crystal X-ray crystallography, differential scanning calorimetry and magnetic measurements, respectively. 1Pd and 1Pt are isostructures, in which the Fe(II) atoms are equatorially coordinated with [MII(CN)4]2- to form 2D undulating layer and axially coordinated with Hppy ligands. Both compounds undergo cooperative, complete spin crossover (SCO) characteristic of abrupt and remarkable two equal steps, featuring hysteresis widths of 14 K and 19 K (1Pd) and 17 K and 23 K (1Pt) for the two steps, respectively. The SCO cooperativity may result from the hydrogen bonds and π···π interactions within and between such 2D layers, and the two-step SCO behaviors are accompanied with phase transitions. more...

Recombinant human interferon-omega (rhIFN-omega) exhibits a potent antiviral activity. Because of poor pharmacokinetics (PK) of rhIEN-omega, frequent dosing of rhIFN-omega is necessitated to achieve the sustained antiviral efficacy. PEGylation can efficiently improve the PK of rhIFN-omega while substantially decrease its bioactivity. The structure, antiviral activity and PK of the PEGylated rhIEN-omega were measured to establish their relationship with PEGylation sites, polyethylene glycol (PEG) mass and PEG structure. Accordingly, N-terminus and the lysine residues were selected as the PEGylation sites. PEGs with M-w of 20 kDa and 40 kDa were used to investigate the effect of PEG mass. Linear and branched PEGs were used to investigate the effect of PEG structure. PEGylation decreased the antiviral activity of rhIEN-omega and improved its PK. The PEGylation sites determine the bioactivity of the PEGylated rhIFN-omega and the conjugated PEG mass determines the PK. N-terminally PEGylated rhIFN-omega with 40 kDa linear PEG maintains 21.7% of the rhIFN-omega antiviral activity with a half-life of 139.6 h. Thus, N-terminally PEGylated rhIFN-omega with linear 40 kDa PEG is a potential antiviral agent for long-acting treatment of the viral diseases. (C) 2014 Elsevier B.V. All rights reserved. more...

Reactions of NiCl2·6H2O or Ni(ClO4)2·6H2O with 2,2′-bipyridine (2,2′-bipy), or 2-bis(diphenylphosphino)ethane (dppe) or 1,4-bis(diphenylphosphino)butane (dppb) followed by addition of [Zn(Tab)4](PF6)2 (1) resulted in the formation of one trinuclear cationic complex [(2,2′-bipy)4Ni3(μ-Tab)4]Cl0.5(PF6)5.5 (2), one mononuclear cationic complex [Ni(Tab)2(dppe)](PF6)2 (3), and one dinuclear cationic complex [Ni2(dppb)(μ-Tab)2(Tab)2](PF6)2(ClO4)2 (4). Complexes 2–4 were characterized by elemental analysis, IR, UV–vis, 1H and 31P NMR, and single-crystal X-ray diffraction. In the [(2,2′-bipy)4Ni3(μ-Tab)4]6 + hexacation of 2, the central Ni(II) atom is connected to two [Ni(2,2′-bipy)2]2 + fragments by two pairs of μ-Tab ligands, forming a linear trinuclear cationic structure. The Ni(II) center of the dication of 3 is tetrahedrally coordinated by two S atoms from two Tab ligands and two P atoms of one dppe ligand. Complex 4 has a dimeric cationic structure in which two [(Tab)Ni]2 + species are linked by a pair of μ-Tab ligands and one dppb ligand. Complexes 2–4 displayed high catalytic activity toward the cross-coupling reactions of arylboronic acids and amines to produce N-arylated amines. more...

[C14H14F3N5O6S], monoclinic, P21/c (No. 14), a = 12.512(4) Å, b = 12.572(4) Å, c = 12.511(4) Å, β = 114.39(1)°, V = 1792.5(11) Å3, Z = 4, R gt(F) = 0.0366, wR ref(F 2) = 0.0849, T = 296(2) K.

An efficient, simple, practical and selective Pd-catalyzed method for the dehalogenation of a variety of 3-halo-2(5H)-furanones (27 examples) using N,N-diisopropylethylamine as both hydrogen source and base. more...

A simple and effective chemical method was reported to enhance the fluorescence of graphene quantum dots (GQDs). Specifically, water-soluble GQDs, prepared by solvothermal synthesis from graphene oxide, are chemically reduced by hydrazine hydrate to produce reduced GQDs (rGQDs). The results show that the hydrazine hydrate reduction not only decreases the O/C atomic ratio of GQDs, also changes the bonding type of N atoms. Such surface/edge chemical bond change of GQDs results in that as-made rGQDs exhibit more than two times fluorescence intensity as strong as that of the pristine GQDs. more...

The unbalance radial electromagnetic force was firstly obtained by measuring the real-time input electrical impedance of GMAW. This force acts as an attaching force because it pushes the droplet aside of the welding wire and sticks on the tip of welding wire as result of surface tension force. In spray transfer mode, lower unbalance radial electromagnetic force was observed when argon shielding gas was used. The finding presented in this paper is contrary to the literature which reported that higher electromagnetic force is desirable for faster transfer rate of droplets in spray transfer mode. Accepted version more...

Background The mechanism of stroke-induced immunodepression syndrome (SIDS) remains uncertain. Some studies suggest that hyperactivation of the sympathetic nervous system (SNS) may be the key factor underlying SIDS. Catecholamines impair early lymphocyte response, which can increase the risk of stroke-associated infection (SAI). Material/methods Our study focused on dynamic changes of metanephrine (MN), normetanephrine (NMN), cytokines, and spleen volume in the rat middle cerebral artery occlusion (MCAO) model. Results After MCAO, there is hyperactivation of SNS and pro-/anti-inflammatory imbalance, indicating systemic immunodepression. In addition, rat spleen size was reduced. Correlation analysis indicated that MCAO-induced spleen size reduction correlated with the changes in MN, NMN, and cytokines. Blocking SNS with propranolol can partly reverse the immunodepression and the reduction in spleen volume. Conclusions Taken together, these findings suggest that acute ischemic stroke induces over-activation of the SNS, which lowers the threshold of infection and increases the risk of infection. more...

Nitrogen-doped graphene nanosheets (N-GNSs) with good morphologies were successfully synthesized by a facile solvothermal method. The result of X-ray photoelectron spectroscope (XPS) revealed that most oxygen con- taining functional groups on the surface of graphene oxide (GO) were removed during solvothermal reduction, and ni- trogen atoms from dimethylformamide (DMF) were effectively doped into graphene structure in the form of pyrrolic-N and graphite-N. As an electro-active material, the N-GNSs exhibited superior capacitive behavior in 2 mol/L KOH electrolyte with a high specific capacitance of 181.3 F/g at the current density of 0.5 A/g. Also, it displayed good electrochemical stability with 92.5% of the initial capacitance over consecutive 2000 cycles. Therefore, the N-GNSs can be an attractive candidate as electrode materials for supercapacitors. more...

An unprecedented mixed valence cobalt(III)/cobalt(II) ion-pair complex, [CoCO 3 (bipy) 2 ] 2 [Co(DCA) 2 ]⋅16H 2 O (1) [bipy = 2,2′-bipyridine, DCA = demethylcantharidate, exo-1,4-epoxy-cyclohexyl-2,3-dicarboxylate group, (C 8 H 8 O 5 ) 2 − ], has been synthesized and characterized by elemental analysis, IR, UV–vis, Thermogravimetric analysis (TGA) and single crystal X-ray diffraction. The crystal structure of 1 consists of three independent molecular moieties: [CoCO 3 (bipy) 2 ] + , [Co(DCA) 2 ] 2– , and water molecules of crystallization. Interestingly, two novel water tapes, one comprises of alternate cyclic water tetramer and octamer, the other is constructed by alternate cyclic water hexamer and carboxylate–water hybrid octamer [(H 2 O) 2 (COO) 2 ] 2 − , have been detected for the first time in the host framework of 1. The two novel water tapes are linked together by the DCA and carbonate ligands via hydrogen bonds into a 2D water layer, and then the water layers assemble complex ions ([CoCO 3 (bipy) 2 ] + and [Co(DCA) 2 ] 2 − ) through hydrogen bonds, π–π interactions and electrostatic interactions to form the overall 3D metal–organic framework structure. more...

A new polymeric demethylcantharidato (DCA) bridged copper(II) phenanthroline (phen) complex ([Cu(DCA)(phen)] n ·nH2O) has been synthesized and characterized by elemental analysis, IR and electronic spectra studies, molar conductivity measurement, and single crystal X-ray diffraction. The complex crystallizes in the orthorhombic space group Pbca with crystallographic data: a = 12.4537(4) A, b = 9.3897(5) A, c = 30.1264(10) A, and Z = 8. In the crystal structure, the octahedral coordinated copper(II) ions are bridged by demethylcantharidate ligands into a one-dimensional zigzag-like structure with the Cu…Cu separation of 6.1719 A, along with phen ligands attached to both sides of the chain alternatively. Interdigitation of the chelating phen ligands of two neighboring chains via hydrophobic interaction and van der Waals forces along ac plane forms two-dimensional polymeric bilayers with discrete water sandwich layer between the adjacent polymeric bilayers. The evaluation of the cytotoxic activity of the copper(II) complex against HCT-8 (colorectal carcinoma), A549 (pulmonary carcinoma), HeLa (cervical cancer), HepG2 (hepatocarcinoma), BGC-823 (gastric carcinoma), and MCF-7 (breast adenocarcinoma) cell lines revealed that it is a potent cytotoxic agent, superior to Na2DCA and phen against HeLa, HepG2 and BGC-823 cells. more...

The high turbidity in surface water may make it difficult for water treatment plants to supply drinking water. Chitosan, a natural linear cationic polymer, and aluminum chloride, a metal salt, and the mixture of the two coagulants were used to treat highly turbid raw water in this study according to the residual turbidity, sludge volume and residual aluminum concentration. The residual turbidity was less than 50 NTU but the sludge/water volume ratio was over 150 mL/L after aluminum salt coagulation (135 mg/L as Al), which could stop the sedimentation process. The amount of sludge produced after chitosan coagulation (5 mg/L) was only about 1/5 of that for aluminum coagulation for the similar turbidity removal. Chitosan coagulation, however, still has two problems that need to be solved. First, the residual turbidity of treated water is still too high for sand filtration. Second, the colloid particles may restabilize if chitosan is overdosed. Adding a comparative low dosage of aluminum salt (13.5 mg/L as Al) with chitosan can successfully solve both of the problems. The sludge volume ratio only increased slightly and the residual turbidity was less than 10 NTU. Moreover, the restabilization of colloids did not occur. The residual aluminum concentration, which could lead to Alzheimer’s disease, can also be reduced significantly after addition of chitosan. more...

First-principles calculations based on density functional theory have been carried out for the photovoltaic material CuGaSe2 up to 100 GPa to clarify its possible structural phase transitions and electronic properties. Energy–Volume analysis confirms that CuGaSe2 transforms from the tetragonal I 4 ¯ 2 d structure to the cubic Fm 3 ¯ m structure at 11.87 GPa with a volume reduction of 13.33%, which are in fair agreement with the experimental results of 13 GPa and 13%, respectively. We also predict another phase transformation of CuGaSe2 from the cubic Fm 3 ¯ m structure to the orthorhombic Cmcm structure at 51.4 GPa with a volume reduction of 0.49%. By using the HSE functional for Gap–Pressure analysis, we find that the energy gap of I 4 ¯ 2 d structure broadens at a rate of 52.3 meV/GPa. By the band structure and the density of states calculation, we predict the metallic nature of the Fm 3 ¯ m and Cmcm phases and discuss the original reason of metallic nature under high pressure by the calculation of bond lengths and the charge redistribution. more...

A novel and efficient In(OTf)3 and HOAc cooperatively catalyzed hydration of 1-haloalkynes is described. This method provides ready access to α-chloromethyl ketones, α-bromomethyl ketones and α-iodomethyl ketones in moderate to high yields from simple, inexpensive starting materials. A broad substrate scope is achieved, and the reaction is compatible with various functional groups, including alkoxy, trifluoromethyl, halide, hydroxyl, cyclohexyl, and heterocyclic groups. more...

Sympathetic nervous system(SNS) is involved in the mechanism of immune suppression after stroke. Furthermore, as the pro-inflammatory effect of nuclear factor kappa B(NF-kB) is inhibited after stroke, which is regulated by cyclic adenosine monophosphate(cAMP) and proteinkinase A(PKA). The cAMP-PKA-NF-kB pathway might play an important role in noradrenergic-mediated immune dysfunction.The purpose of our research is to analyze how SNS interfere with the immune system after acute stroke and the underlying mechanism of cAMP-PKA-NF-kB pathway in regulating the inflammation.32 healthy male Sprague-Dawley rats were divided into 4 groups equally and randomly (1) Sham operation group; (2) middle cerebral artery occlusion; (MCAO) control group; (3) propranolol MCAO group; (4) isopropylarterenol sham group. 72h later after MCAO or sham operation, tumor necrosis factor-α(TNF-α)and interleukine-10(IL-10) in serum as well as cAMP, PKA and NF-kB in spleen cells were tested.TNF-α decreased while IL-10 increased in serum after acute ischemia stroke (p0.05). Meanwhile, the levels of cAMP and PKA in spleen both increased in MCAO model while the expression of NF-kB was inhibited (p0.05). When propranolol was used to inhibit SNS, all of the results reversed (p0.05). But the reversed results were still significantly different from the sham operation group (p0.05). Isopropylarterenol administrated rats appeared the same trend as MCAO group when compared to the sham operation group (p0.05). However, the differences still existed (p0.05).On account of the SNS activation after stroke, epinephrine activates the expression of cAMP, which further increases the level of PKA. Therefore, the level of nuclear factor NF-kB is down-regulated. Since the pro-inflammatory effect of NF-kB slacked, the immune system may be inhibited after stroke. more...

Aluminum substitution in CuInSe2could have important implications for photovoltaic applications. To better understand the Al doping effects, we have performed density functional calculations on the CuInSe2chalcopyrite as well as on Al-doped derivative compounds with different concentrations using the generalized gradient approximation. The structural and electronic properties of the pure and Al-doped CuInSe2have been calculated. We find that the substitution of In by Al creates structural deformation, and the band gap of CuIn1-xAlxSe2broadens as Al content increases. These are further discussed with the analysis of lattice parameters, bond lengths and angles, and electronic structures changes. more...

Combining three bioactive units, such as 2(5H)-furanone, 1,2,3-triazole, and amino acid together into one potential drug molecule with polyfunctional groups, a series of new chiral 2(5H)-furanone derivatives containing 1,2,3-triazole moiety have been designed and synthesized from (5S)-5-alkoxy-3,4-dibromo-2(5H)-furanones, amino acids, propargyl bromide, and organic azides via the sequential three steps, including asymmetric Michael addition–elimination, substitution, and click reaction. The latter two steps, substitution and click reaction could proceed smoothly in a one-pot process. Furthermore, the target products could be directly synthesized via a four-component one-pot approach. more...

The aim of the present study was to explore use of the acridine orange fluorescence (AO-F) staining method for screening of circulating tumor cells (CTCs) in renal cell carcinoma (RCC) patients. The AO-F positive staining rate of live and dead tumor cells was calculated. The positive staining rate in the live group was 93.4±3.0%, while the dead group failed to emit specific fluorescence. A known number of tumor cells were added to peripheral blood, and the detection sensitivity of the four groups (50, 100, 200 and 500 cells/tube) was 10.2±3.8, 9.2±2.3, 10.8±2.6 and 10.5±1.9%, respectively. The average detection sensitivity of the four groups was 10.16±2.73%. There was a positive correlation between the number of cells that was positively stained with AO-F and the total number cells in the system (χ2=0.959; P more...

Piezoelectric microcantilever transducers based on lead zirconate titanate (PZT) thin film have received considerable interest because of their wide potential applications in nanotechnology, biosensors and microelectromechanical systems. However, thin film cracking, device short-circuiting and substrate surface degrading are commonly encountered in PZT microcantilever fabrication using chemical solution deposition (or CSD) and wet etching processes. In this work, through patterning the pyrolyzed PZT thin film by wet etching before post-annealing for crystallization, these problems are successfully eliminated and workable micro cantilever transducers are fabricated with greatly improved yield. This novel fabricating process could make the integration of piezoelectric components into micro-electromechanical systems much easier. more...

In order to explore the role of connective tissue growth factor (CTGF) in the pathogenesis of renal tubulointerstitial fibrosis, 48 Wistar rats were randomly divided into sham-operated and unilateral ureteral obstruction (UUO) group. On the postoperative day 1, 3, 7 and 14, the rats were killed and the kidneys were removed. The renal tubulointerstitial injury index was evaluated according to the MASSON staining. The mRNA levels of CTGF, transforming growth factor-beta1 (TGF-beta1), collagen I (col I), and plasminogen activator inhibitor-1 (PAI-1) were detected using reverse transcriptional-polymerase chain reaction (RT-PCR). Immunohistochemistry was performed to evaluate the protein expression of the above factors, and the relations among them were analyzed. Quantitative expression of CTGF protein in the kidneys was also assessed using Western blot. The results showed that TGF-beta1 mRNA level was increased at first day after UUO, followed by a marked elevation of CTGF mRNA level, which began to increase 3 days after UUO (P0.01). With the progression of the disease, the mRNA expression of CTGF, col I and PAI-1 was increased progressively. Immunohistochemistry revealed that the CTGF protein expression was significantly increased in fibrotic areas and tubular epithelial cells 3 days after UUO. On the post-UUO day 7, the protein level of CTGF was positively related to the renal tubulointerstitial injury index (r = 0.62, P0.01), the expression of TGF-beta1 (r = 0.85, P0.01), col I (r = 0.78, P0.01), and PAI-1 (r = 0.76, P0.01). Upon Western blot analysis, CTGF protein expression began to increase 3 days after UUO, and appeared progressively throughout the time course (P0.01, as compared with sham-operated group). It is concluded that CTGF can be induced by TGF-beta and mediate various profibrotic actions of this cytokine, such as increasing extracellular matrix (ECM) synthesis and decreasing ECM degradation. The increased expression of CTGF may play a crucial role in the development and progression of tubulointerstitial fibrosis. more...