DeePMD-kit v2: A software package for deep potential models.

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.

[Association of the serum 25-hydroxy vitamin D level with the early pregnancy outcomes of frozen-thawed embryo transfer].

OBJECTIVE: To explore the association of the 25-hydroxy vitamin D (25(OH)D) level in the serum with the early pregnancy outcome of frozen-thawed embryo transfer (FET). METHODS: We selected 119 infertile women that underwent FET and detection of serum 25(OH)D in the Department of Reproductive Medicine of the General Hospital of Central Theater Command from April 2020 to December 2021. According the level of serum 25(OH)D, we divided the patients into three groups: 25(OH)D <45.0 nmol/L (n = 59), 25(OH)D 45.0－75.0 nmol/L (n= 47), and 25(OH)D ≥75.0 nmol/L but <375.0 nmol/L) (n = 13), compared the basic information and the rates of clinical pregnancy, embryo implantation and adverse pregnancy among the three groups, and investigated the factors affecting the early pregnancy outcome using binary logistic regression analysis. RESULTS: No statistically significant differences were observed among the three groups in the age (≤42 yr), body mass index (BMI), endometrial thickness at the transplantation day (≥7 mm), numbers of embryos transferred and high-quality embryos transferred, or rates of clinical pregnancy, embryo implantation and adverse pregnancy (P > 0.05). Binary logistic regression analysis showed that the rate of early clinical pregnancy was significantly correlated with the level of serum 25(OH)D (OR: 1 064, P = 0.040) and the number of high-quality embryos transferred (OR: 0.495, P = 0.004), but not with the age (≤42 yr), BMI, endometrial thickness at the transplantation day (≥ 7 mm), number of embryos transferred, or the levels of E2 and progesterone at the transplantation day (P > 0.05). CONCLUSION: The level of serum 25(OH)D is positively correlated with the early pregnancy outcome of FET. A high serum 25 (OH) D level can improve the outcome and can be used as a good indicator to predict the success rate of FET.

Important Role of Intermolecular Interaction in Cobalt(II) Single-Ion Magnet from Single Slow Relaxation to Double Slow Relaxation.

Two cobalt complexes with similar structures were synthesized using quinoline-2-carboxylic acid (HL) as the ligand. Both complexes are six-coordinated in antitriangular prism coordination geometries. There are one and four molecule units per cell for 1 and 2, respectively, with nearest Co-Co distances of 7.129 and 5.855 Å, respectively, which lead to their intermolecular interactions zj'. Both complexes are field-induced single-ion magnets. Complex 1 shows single slow relaxation under Hdc = 1.5 kOe attributed to the moment reversal, while complex 2 shows double slow relaxation resulting from intermolecular dipolar interaction and moment reversal, respectively.

The effects of anxiety and depression on in vitro fertilisation outcomes of infertile Chinese women.

The object was to assess anxiety and depression during in vitro fertilisation (IVF) treatment and determine IVF-related psychological factors in infertile Chinese women. The self-rating anxiety scale (SAS) and self-rating depression scale (SDS) were used to evaluate anxiety and depression among 842 patients, respectively. A univariate analysis was used to compare variables among three SAS groups and three SDS groups. Anxiety and depression were both represented in 21.3% of the cases. Patients <35 years tended to be more anxious. In women <35 years, the SDS scores were higher with lower educational backgrounds and female or couple's infertility, while the SAS scores were higher in female or couple's infertility. In older ones, the SDS scores were higher in those with lower educational backgrounds and longer time for infertility, while the SAS scores were higher in those with lower educational backgrounds. In SAS groups 1-3, the embryo availability was 5.0 (3.0-8.0), 5.0 (3.0-8.0), and 3.0 (2.0-4.5) (p = .013); and the fertilisation rate was 91.9, 90.4, and 81.8% (p < .001), respectively. We concluded that infertile women experience anxiety and depression during IVF treatment, especially in women <35 years. Younger women with female infertility would be more anxious and depressive while higher education can protect them from depression. In older ones, they would experience more depressive with longer time for infertility and be less anxious and depressive with higher education. Anxiety affects the fertilisation rate and embryo availability.

Four Hybrid Materials Based on Preyssler P5W30 Polyoxometalate and First-Row Transition-Metal Complex.

Four Preyssler P5W30 based inorganic-organic hybrids, formulated as {[Cu12(pbtz)2(Hpbtz)2(OH)4(H2O)16][Na(H2O)P5W30O110]}·16H2O (1; H2pbtz = 5'-(pyridin-2-yl)-1H,2'H-3,3'-bi(1,2,4-triazole)), {[Cu10(ttbz)2(Httbz)4(OH)6(H2O)8][K(H2O)H2P5W30O110]}·30H2O (2; Httbz = 1-(tetrazo-5-yl)-4-(triazo-1-yl)benzene), {[Ni6(bpz)6(H2O)16][Na(H2O)H2P5W30O110]}·36H2O (3; bpz = 3,3',5,5'-tetramethyl-4,4-bipyrazole), {[Co4(bpz)6(H2O)9][K(H2O)H6P5W30O110]}·46H2O (4), have been isolated and structurally identified via microanalysis, thermogravimetry (TG), infrared (IR) spectroscopy, and X-ray single-crystal diffraction. Compound 1 exhibits a 3D binodal (3,6)-connected ant framework composed of dodeca-supported P5W30 polyoxometalate (POM) clusters and discrete [Cu6(pbtz)(Hpbtz)(OH)2(H2O)8] subunits. Compound 2 is a pillared-layer 3D network constructed from [Cu5(ttbz)(Httbz)2(OH)3(H2O)4] sheets pillared by individual P5W30 clusters. Compound 3 contains octa-supporting P5W30 POM clusters and novel [Ni6(bpz)6] crown-like metallamacrocycles, which construct a (4,4)-connected pts network. Compound 4 displays a complicated 3D (5,5)-connected {4(5)·6(4)·8}{4(5)·6(5)} network built by pentasupporting P5W30 POM clusters and discrete [Co4(bpz)6(H2O)9] subunits. In 1-4, the unified features are the Preyssler-type [P5W30O110] POM as the fundamental building block, which supports the transition-metal compounds with different modes to give the resultant diverse networks. The magnetism studies indicated antiferromagnetically coupled systems for the hexa- and pentanuclear Cu(II) units in 1 and 2, respectively. The electrochemical properties demonstrate that all compounds have electrocatalytic abilities toward the reduction of hydrogen peroxide. Furthermore, the catalytic activities of 1 in the cyanosilylation of aldehydes reaction have been investigated.

Identification of 1-Methylnicotinamide as a specific biomarker for the progression of cirrhosis to hepatocellular carcinoma.

PURPOSE: Hepatocellular carcinoma (HCC) is a prevalent malignant tumor, often arising from hepatitis induced by the hepatitis B virus (HBV) in China. However, effective biomarkers for early diagnosis are lacking, leading to a 5-year overall survival rate of less than 20% among patients with advanced HCC. This study aims to identify serum biomarkers for early HCC diagnosis to enhance patient survival rates. METHODS: We established an independent cohort comprising 27 healthy individuals, 13 patients with HBV-induced cirrhosis, 13 patients with hepatitis B-type HCC, and 8 patients who progressed from cirrhosis to hepatocellular carcinoma during follow-up. Serum metabolic abnormalities during the progression from cirrhosis to HCC were studied using untargeted metabolomics. Liquid chromatography-mass spectrometry-based metabolomics methods characterized the subjects' serum metabolic profiles. Partial least squares discriminant analysis (PLS-DA) was employed to elucidate metabolic profile changes during the progression from cirrhosis to HCC. Differentially expressed metabolites (DEMs) between cirrhosis and HCC groups were identified using the LIMMA package in the R language. Two machine learning algorithms, Least Absolute Shrinkage and Selection Operator (LASSO), and Random Forest Classifier (RF), were used to identify key metabolic biomarkers involved in the progression from cirrhosis to HCC. Key metabolic biomarkers were further validated using targeted metabolomics in a new independent validation cohort comprising 25 healthy individuals and 25 patients with early-stage hepatocellular carcinoma. RESULTS: A total of 155 serum metabolites were identified, of which 21/54 metabolites exhibited significant changes in HCC patients compared with cirrhosis patients and healthy individuals, respectively. PLS-DA clustering results demonstrated a significant change trend in the serum metabolic profile of patients with HBV-induced cirrhosis during the progression to HCC. Utilizing LASSO regression and RF algorithms, we confirmed 10 key metabolic biomarkers. Notably, 1-Methylnicotinamide (1-MNAM) exhibited a persistent and significant decrease in healthy individuals, cirrhosis, and HCC patients. Moreover, 1-MNAM levels in developing patients were significantly higher during the cirrhosis stage than in the HCC stage. Targeted metabolomic validation in an external cohort further confirmed the good diagnostic performance of 1-MNAM in early HCC detection. CONCLUSION: Our findings imply that 1-MNAM may be a specific biomarker for the progression of cirrhosis to HCC.

A Highly Deficient Medium-Entropy Perovskite Ceramic for Electromagnetic Interference Shielding under Harsh Environment.

Materials that can provide reliable electromagnetic interference (EMI) shielding in highly oxidative atmosphere at elevated temperature are indispensable in the fast-developing aerospace field. However, most of conductor-type EMI shielding materials such as metals can hardly withstand the high-temperature oxidation, while the conventional dielectric-type materials cannot offer sufficient shielding efficiency in gigahertz (GHz) frequencies. Here, a highly deficient medium-entropy (ME) perovskite ceramic as an efficient EMI shielding material in harsh environment, is demonstrated. The synergistic effect of entropy stabilization and aliovalent substitution on A-site generate abnormally high concentration of Ti and O vacancies that are stable under high-temperature oxidation. Due to the clustering of vacancies, the highly deficient perovskite ceramic exhibits giant complex permittivity and polarization loss in GHz, leading to the specific EMI shielding effectiveness above 30 dB/mm in X-band even after 100 h of annealing at 1000 °C in air. Along with the low thermal conductivity, the aliovalent ME perovskite can serve as a bifunctional shielding material for applications in aircraft engines and reusable rockets.

Molecular Characterization of the Cytochrome P450 Epoxidase (CYP15) in the Swimming Crab Portunus trituberculatus and Its Putative Roles in Methyl Farnesoate Metabolism.

CYP15, which encodes a microsomal cytochrome P450 enzyme, could be involved in juvenile hormone biosynthesis in insects. In this study, a full-length cDNA of CYP15 was cloned from the swimming crab Portunus trituberculatus. This PtCYP15 amino acid sequence contains six conserved domains, which is a typical feature of the cytochrome P450 family. Phylogenetic tree analysis results showed that PtCYP15 clusters in a single branch of crustacean species, suggesting that CYP15 may be more widely present in crustaceans. The PtCYP15 mRNA has a broad pattern of tissue expression in P. trituberculatus, including high levels of expression in the hepatopancreas of both sexes and in the ovary of female crabs. During ovarian development stages, PtCYP15 mRNA is highly expressed in stages I and II and less so in stages III and IV in the hepatopancreas and the ovary of the female crabs. These expression profiles are opposite those of methyl farnesoate in hemolymph, suggesting that PtCYP15 might be involved in methyl farnesoate metabolism. In vitro studies show that only methyl farnesoate upregulated vitellogenin expression in the hepatopancreas, suggesting that methyl farnesoate might be the equivalent of juvenile hormone III in crustaceans. Methyl farnesoate treatment increased levels of PtCYP15 in explants of the hepatopancreas and ovary, while juvenile hormone III treatment reduced levels of PtCYP15 mRNA in ovary explants, suggesting that PtCYP15 might be involved in degrading methyl farnesoate. Furthermore, PtCYP15 mRNA expression levels were inhibited by adding juvenile hormone III to ovary explants. These findings provide foundational information for future research on methyl farnesoate metabolism in crustaceans.

Bis(2-{5-[(2-carb-oxy-phen-yl)sulfanylmeth-yl]-2,4-dimethyl-benzyl-sulfan-yl}benzoato-κO,O')bis-(pyridine-κN)iron(II).

The title compound, [Fe(C(24)H(21)O(4)S(2))(2)(C(5)H(5)N)(2)], has 2 symmetry. The Fe(II) cation is located on a twofold rotation axis and is O,O'-chelated by two 2-{5-[(2-carb-oxy-phen-yl)sulfanylmeth-yl]-2,4-dimethyl-benzyl-sulfan-yl}benzoate anions and further coordinated by two pyridine ligands in a distorted octa-hedral geometry. In the anion, the terminal benzene rings are oriented at dihedral angles of 63.81 (14) and 84.50 (14)° with respect to the central benzene ring. Inter-molecular O-H⋯O and C-H⋯O hydrogen bonding is present in the crystal structure.

Novel ionic surface imprinting technology: design and application for selectively recognizing heavy metal ions.

Traditional bulk polymerization imprinted technology and existing surface imprinted technology have some congenital defects. Therefore, it is necessary to design more efficient surface imprinted technology. In this paper, novel surface imprinting technology with higher imprinting efficiency is well designed. It fully realizes the synchronization of polymer crosslinking and template imprinting. Then the surface imprinted polymers (SIPs) are synthesized using metal ions as a template. The physicochemical characteristics of the SIPs are characterized by scanning electron microscopy (SEM), Brunauer-Emmett-Teller (BET) studies, Fourier transform infrared spectroscopy (FTIR) and elemental analysis. The adsorption performances and recognition selectivity of the SIPs towards the template are investigated by a batch method. The experimental results show that the SIPs possess excellent adsorption ability and selectivity towards the template. The selectivity coefficients of the SIPs prepared in this study are higher than those of IIPs prepared by other imprinting methods. The adsorption process could be well described by the Lagergren-first-order model and Langmuir monolayer chemical adsorption. The SIPs have good chemical stability and reusability. Consecutive adsorption-desorption experiments show that the exhausted SIPs could be effectively regenerated, and the regenerated SIPs could be reused without a significant reduction in adsorption capacity or selectivity coefficient.

A cobalt(ii) chain based on pymca generated in situ from the hydrolysis of 2-cyanopyrimidine: spin canting and magnetic relaxation.

A one-dimensional (1D) coordination polymer, [{Co2(pymca)2·(H2O)4}SO4·2H2O] n (1) (pymca = 2-carboxypyrimidine), was solvothermally synthesized via the reaction of 2-cyanopyrimidine and Co(SCN)2. A bidentate pymca ligand was formed in situ by the hydrolysis of 2-cyanopyrimidine. Furthermore, in this study, the magnetic properties of complex 1 were investigated in detail. The results indicated that complex 1 showed a single-chain magnet (SCM) behavior below ca. 3 K. The energy barrier (Δτ 1/k B) and preexponential factor (τ 0) of SCM were 31.2 K and 5.4 × 10-9 s, respectively.

Artificial Cycle with or without a Depot Gonadotropin-releasing Hormone Agonist for Frozen-thawed Embryo Transfer: An Assessment of Infertility Type that Is Most Suitable.

The clinical outcomes of five groups of infertility patients receiving frozen-thawed, cleavage-stage embryo transfers with exogenous hormone protocols with or without a depot gonadotropin-releasing hormone (GnRH) agonist were assessed. A retrospective cohort analysis was performed on 1003 cycles undergoing frozen-thawed, cleavage-stage embryo transfers from January 1, 2012 to June 31, 2015 in the Reproductive Medicine Center of Wuhan General Hospital of Guangzhou Military Region. Based on the infertility etiologies of the patients, the 1003 cycles were divided into five groups: tubal infertility, polycystic ovary syndrome (PCOS), endometriosis, male infertility, and unexplained infertility. The main outcome was the live birth rate. Two groups were set up based on the intervention: group A was given a GnRH agonist with exogenous estrogen and progesterone, and group B (control group) was given exogenous estrogen and progesterone only. The results showed that the baseline serum hormone levels and basic characteristics of the patients were not significantly different between groups A and B. The live birth rates in groups A and B were 41.67% and 29.29%, respectively (P<0.05). The live birth rates in patients with PCOS in groups A and B were 56.25% and 30.61%,respectively (P<0.05). The clinical pregnancy, implantation and on-going pregnancy rates showed the same trends as the live birth rates between groups A and B. The ectopic pregnancy rate was significantly lower in group A than in group B. We concluded that the live birth rate was higher and other clinical outcomes were more satisfactory with GnRH agonist cotreatment than without GnRH agonist co-treatment for frozen-thawed embryo transfer. The GnRH agonist combined with exogenous estrogen and progesterone worked for all types of infertility tested, especially for women with PCOS.

Pectin penta-oligogalacturonide reduces cholesterol accumulation by promoting bile acid biosynthesis and excretion in high-cholesterol-fed mice.

Haw pectin penta-oligogalacturonide (HPPS) has important role in improving cholesterol metabolism and promoting the conversion of cholesterol to bile acids (BA) in mice fed high-cholesterol diet (HCD). However, the mechanism is not clear. This study aims to investigate the effects of HPPS on cholesterol accumulation and the regulation of hepatic BA synthesis and transport in HCD-fed mice. Results showed that HPPS significantly decreased plasma and hepatic TC levels but increased plasma high-density lipoprotein cholesterol (HDL-C) and apolipoprotein A-I (apoA-I) levels, compared to HCD. BA analysis showed that HPPS markedly decreased hepatic and small intestine BA levels but increased the gallbladder BA levels, and finally decreased the total BA pool size, compared to HCD. Studies of molecular mechanism revealed that HPPS promoted hepatic ATP-binding cassette transporter A1 (ABCA1), ATP-binding cassette transporter G1 (ABCG1), and scavenger receptor BI (SR-BI) expression but did not affect ATB binding cassette transporter G5/G8 (ABCG5/8) expression. HPPS inactivated hepatic farnesoid X receptor (FXR) and target genes expression, which resulted in significant increase of cholesterol 7α-hydroxylase 1 (CYP7A1) and sterol 12α-hydroxylase (CYP8B1) expression, with up-regulations of 204.2% and 33.5% for mRNA levels, respectively, compared with HCD. In addition, HPPS markedly enhanced bile salt export pump (BSEP) expression but didn't affect the sodium/taurocholate co-transporting polypeptide (NTCP) expression. In conclusion, the study revealed that HPPS reduced cholesterol accumulation by promoting BA synthesis in the liver and excretion in the feces, and might promote macrophage-to-liver reverse cholesterol transport (RCT) but did not liver-to-fecal RCT.

Application of RCM reaction in the construction of ABC ring of micrandilactone A.

[reaction: see text] The functionalized ABC ring system of micrandilactone A was successfully constructed in 14 steps. The key reactions in this synthesis are the intermolecular Diels-Alder reaction (IMDA) and the eneyne ring-closing metathesis (RCM) reaction.

A novel 3D Cu(I) coordination polymer based on Cu6Br2 and Cu2(CN)2 SBUs: in situ ligand formation and use as a naked-eye colorimetric sensor for NB and 2-NT.

A novel coordination polymer with the chemical formula [Cu4Br(CN)(mtz)2]n (mtz = 5-methyl tetrazole) (), has been synthesized under solvothermal conditions and characterized by elemental analysis, infrared (IR) spectroscopy, thermal gravimetric analysis, powder X-ray diffraction and single-crystal X-ray diffraction. Interestingly, the Cu(i), CN(-) and mtz(-) in compound are all generated from an in situ translation of the original precursors: Cu(2+), acetonitrile and 1-methyl-5-mercapto-1,2,3,4-tetrazole (Hmnt). The in situ ring-to-ring conversion of Hmnt into mtz(-) was found for the first time. Structural analysis reveals that compound is a novel 3D tetrazole-based Cu(i) coordination polymer, containing both metal halide cluster Cu6Br2 and metal pseudohalide cluster Cu2(CN)2 secondary building units (SBUs), which shows an unprecedented (3,6,10)-connected topology. Notably, a pseudo-porphyrin structure with 16-membered rings constructed by four mtz(-) anions and four copper(i) ions was observed in compound . The fluorescence properties of compound were investigated in the solid state and in various solvent emulsions, the results show that compound is a highly sensitive naked-eye colorimetric sensor for NB and 2-NT (NB = nitrobenzene and 2-NT = 2-nitrotoluene).

Solvent-controlled three families of Zn(II) coordination compounds: synthesis, crystal structure, solvent-induced structural transformation, supramolecular isomerism and photoluminescence.

This work reports the assembly, topological structure, supramolecular isomerism and luminescence of three solvent-controlled families of coordination compounds, [Zn(bpz)2(H2O)3·2Hpta] (1), [Zn(bpz)(pta)]n (2), [Zn(bpz)(tpa)(H2O)]n (3), [Zn(bpz)(tpa)·4H2O]n (4), and [Zn(bpz)(npa)·H2O]n (5 and 6) (bpz = 3,3',5,5'-tetramethyl-4,4'-bipyrazole, H2pta = phthalic acid, H2tpa = terephthalic acid, H2npa = 4-nitrophthalic acid). The six transition metal compounds reported in this study were definitely characterized by X-ray crystallography to reveal how networks with different topologies are constructed around the same four-connected metal centers. Compound 1 is a 0D discrete molecule, in which Zn(II) is in a trigonal bipyramidal coordination geometry, whereas the guest Hpta(-) as counteranion is hydrogen-bonded with the [Zn(bpz)2(H2O)3]. In compound 2, the Zn(II) center is linked by two bpz and two pta; thus, a 4-connected dia network with the point symbol {6(6)} is formed. In 3, the Zn(II) center is six-coordinated, but in fact it is also a 4-connected node in the whole network due to the terminal aqua ligand and bidentate chelating carboxylate group thus, the resultant network has a 4-connected cds topology with the point symbol {6(5)·8}. Compound 4 exhibits a chiral two-fold interpenetrated 4-connected qtz network with the point symbol {6(4)·8(2)}. Compounds 5 and 6 are a pair of genuine supramolecular isomers with identical 4-connected dia topology. The three families of compounds, namely, 1/2, 3/4, and 5/6, are structurally controlled by the solvent systems H2O/CH3OH-H2O, H2O/DMF-CH3OH, and CH3OH-H2O/CH3CN-H2O, respectively. Except for the discrete molecule 1, the other five compounds have the same 4-connected coordination networks, but with different topologies ranging from dia (2, 5, 6), cds (3) to qtz (4), suggesting the important influences that the linkage orientations of the ligand and different geometries of the 4-connected node exert in self-assembly. Interestingly, discrete 1 can be irreversibly transformed from a 0D discrete molecule to an infinite 3D structure (2) by heating it in CH3OH-H2O solvent, indicating a solvent-induced structural transformation. In addition, results about thermal stabilities and photoluminescence spectra are also discussed in detail.

Comparative effects of hawthorn (Crataegus pinnatifida Bunge) pectin and pectin hydrolyzates on the cholesterol homeostasis of hamsters fed high-cholesterol diets.

This study aims to compare the effects of feeding haw pectin (HP), haw pectin hydrolyzates (HPH), and haw pectin pentasaccharide (HPPS) on the cholesterol metabolism of hypercholesterolemic hamsters induced by high-cholesterol diets. The animals were fed a standard diet (SD), high-cholesterol diet (HCD), or HCD plus HP, HPH, or HPPS at a dose of 300mg/kg body weight for 4weeks. Results showed that HPPS was more effective than HP and HPH in decreasing the body weight gain (by 38.2%), liver weight (by 16.4%), and plasma and hepatic total cholesterol (TC; by 23.6% and 27.3%, respectively) of hamsters. In addition, the bile acid levels in the feces were significantly higher by 39.8% and 132.8% in the HPH and HPPS groups than in the HCD group. Such changes were not noted in the HP group. However, the HP group had higher cholesterol excretion capacities than the HPH and HPPS groups by inhibiting cholesterol absorption in the diet, with a 21.7% increase in TC excretion and a 31.1% decrease in TC absorption. Thus, HPPS could be a promising anti-atherogenic dietary ingredient for the development of functional food to improve cholesterol metabolism.

Simultaneous encapsulation of an infinite T4(0)A(0)6(0) water tape and discrete water hexamers in a hydrogen-bonded Ag(I) supramolecular framework.

Self-assembly of Ag2O, 1,4-bis(pyrid-4-yl)benzene (dpb) and 1,3-benzenedicarboxylic acid (H2bdc) resulted in a one-dimensional mixed-ligand Ag(I) coordination polymer [Ag2(dpb)2(bdc)·9H2O]n (1), in which infinite 1D T4(0)A(0)6(0) water tapes and discrete water hexamers were simultaneously encapsulated. Chair-like water hexamers and D2h water tetramers with two dangling water molecules were alternately hydrogen-bonded into the unprecedented 1D T4(0)A(0)6(0) water tape. Additionally, results on the thermal stability, UV-Vis absorption and photoluminescence spectra of 1 were discussed.

Effects of pectin pentaoligosaccharide from Hawthorn ( Crataegus pinnatifida Bunge. var. Major) on the activity and mRNA levels of enzymes involved in fatty acid oxidation in the liver of mice fed a high-fat diet.

The regulatory effects of haw pectin pentaoligosaccharide (HPPS) on fatty acid oxidation-related enzyme activities and mRNA levels were investigated in the liver of high fat diet induced hyperlipidemic mice. Results showed that HPPS (150 mg/kg for 10 weeks) significantly suppresses weight gain (32.3 ± 0.26 and 21.1 ± 0.14 g for high-fat diet and HPPS groups, respectively), decreases serum triacylglycerol levels (1.64 ± 0.09 and 0.91 ± 0.02 mmol/L, respectively), and increases lipid excretion in feces (55.7 ± 0.38 and 106.4 ± 0.57 mg/g for total lipid, respectively), compared to high-fat diet as control. HPPS significantly increased the hepatic fatty acid oxidation-related enzyme activities of acyl-CoA oxidase, carnitine palmitoyltransferase I, 3-ketoacyl-CoA thiolase, and 2,4-dienoyl-CoA reductase by 53.8, 74.2, 47.1, and 24.2%, respectively. Meanwhile, the corresponding mRNAs were up-regulated by 89.6, 85.8, 82.9, and 30.9%, respectively. Moreover, HPPS was able to up-regulate the gene and protein expressions of peroxisome proliferator-activated receptor α. Results suggest that continuous HPPS ingestion may be used as dietary therapy to prevent obesity and cardiovascular diseases.

Quantitative study of viable Vibrio parahaemolyticus cells in raw seafood using propidium monoazide in combination with quantitative PCR.

In this study we developed a specific and sensitive quantitative PCR (qPCR) method combined with a propidium monoazide (PMA) sample treatment to quantify tdh-positive viable cells of V. parahaemolyticus in raw seafood (PMA-qPCR). The high selectivity of primers and probes were demonstrated by using purified DNA from 57 strains belonging to 18 species. Using these primers and probes for qPCR and in artificial contamination samples, a good correlation was obtained between Ct values and log CFU/reaction in the range of 12-1.2×10(6)CFU/reaction both from qPCR and PMA-qPCR with R(2) values of 0.9973 and 0.9919, respectively. The optimization of PMA concentration showed that 8 µg/mL was considered optimal to achieve a compromise between minimal impact on intact cells and maximal signal reduction in compromised cells. However, turbidity and cell concentration experiments showed that PMA treatment was not effective in samples where turbidities were ≥10 NTU and OD(600 nm) values were ≥0.8. PMA-qPCR was compared with culture isolation and traditional qPCR in environmental samples (including oyster, scallop, shrimp, and crab). The PMA-qPCR resulted in lower numbers of log CFUg(-1) than qPCR, with values having better agreement with numbers determined by culture isolation. In conclusion, this method is an effective tool for producing reliable quantitative data on viable V. parahaemolyticus in raw seafood.