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Aims To develop and validate a nomogram using retinal vasculature features and clinical variables to predict coronary artery disease (CAD) in patients with suspected angina. Methods The prediction model consisting of 795 participants was developed in a training set of 508 participants with suspected angina due to CAD, and data were collected from January 2018 to June 2019. The held-out validation was conducted with 287 consecutive patients from July 2019 to November 2019. All patients with suspected CAD received optical coherence tomography angiography (OCTA) examination before undergoing coronary CT angiography. LASSO regression model was used for data reduction and feature selection. Multivariable logistic regression analysis was used to develop the retinal vasculature model for predicting the probability of the presence of CAD. Results Three potential OCTA parameters including vessel density of the nasal and temporal perifovea in the superficial capillary plexus and vessel density of the inferior parafovea in the deep capillary plexus were further selected as independent retinal vasculature predictors. Model clinical electrocardiogram (ECG) OCTA (clinical variables＋ECG＋OCTA) was presented as the individual prediction nomogram, with good discrimination (AUC of 0.942 [95% CI, 0.923-0.961] and 0.897 [95% CI, 0.861-0.933] in the training and held-out validation sets, respectively) and good calibration. Decision curve analysis indicated the clinical applicability of this retinal vasculature nomogram. Conclusions The presented retinal vasculature nomogram based on individual probability can accurately identify the presence of CAD, which could improve patient selection and diagnostic yield of aggressive testing before determining a diagnosis.

The engineering of supramolecular architectures needs accurate descriptions of the intermolecular interactions in crystal structures. Tetrathiafulvalene (TTF) is an effective building block used in the construction of promising functional materials. The parallel packing of the neutral TTF–TTF system was studied previously using the high-level quantum chemical method, advancing it as a valuable model system. The recently developed tight-binding quantum chemical method GFN2-xTB and local coupled-cluster method DLPNO-CCSD(T) were used to investigate the stacking interactions of TTF and selected derivatives deposited in the Cambridge Structural Database. Using the interaction energy of the TTF–TTF dimer calculated at the CCSD(T)/CBS level as the reference, the accuracies of the two methods are investigated. The energy decomposition analysis within the DLPNO-CCSD(T) framework reveals the importance of dispersion interaction in the TTF-related stacking systems. The dispersion interaction density plot vividly shows the magnitude and distribution of the dispersion interaction, providing a revealing insight into the stacking interactions in crystal structures. The results show that the GFN2-xTB and DLPNO-CCSD(T) methods could achieve accuracy at an affordable computational cost, which would be valuable in understanding the nature of parallel stacking in supramolecular systems.

Reactions of 2-{[5-(Pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid (H2L) with manganese(II), zinc(II) and cadmium(II) acetate in CH3OH/H2O mixture result in the corresponding metal complexes. All the obtained complexes were characterized by IR spectroscopy, elemental analyses, ESI-MS, and single-crystal X-ray diffraction. Structural analyses reveal the dinuclear complexes with the compositions [Mn2L2(CH3OH)2(H2O)2]·2CH3OH (1), [Zn2L2(CH3OH)2(H2O)2]·2CH3OH (2), and 1D chain structure [CdL(H2O)]n (3) in all complexes, H2L is doubly deprotonated (L2-) and serves as equilibrium anion. The carboxylate acts as monodentate ligand in 1 and 2, While μ1,1-bridging ligand in 3. The measurement of Jack Bean urease inhibitory activity showed that 1 and 3 exhibited considerable inhibitory effects for Jack Bean urease with IC50 Values of 12.4 and 2.7 μM, respectively. In addition, bioactive complexes 1 and 3 can effectively bind to bovine serum albumin (BSA), which was assessed by tryptophan emission quenching measurement

Phosphorus monoxide (. PO) is a key intermediate in phosphorus chemistry, and its association with the hydroxyl radical (. OH) to yield metaphosphorous acid (cis-HOPO) contributes to the chemiluminescence in the combustion of phosphines. When photolyzing cis-HOPO in an Ar-matrix at 2.8 K, the simplest dioxophosphorane HPO2 and an elusive hydroxyl radical complex (HRC) of . PO form. This prototypical radical-radical complex reforms into cis-HOPO at above 12.0 K by overcoming a barrier of 0.28±0.02 kcal mol-1 . The vibrational spectra of this HRC and its D- and 18 O-isotopologues suggest a structure of . OH⋅⋅⋅OP. , for which a triplet spin multiplicity with a binding energy of -3.20 kcal mol-1 has been computed at the UCCSD(T)-F12a/aug-cc-pVTZ level.

Two coordination polymers, namely [Ag2(L)(SO3CF3)(H2O)](SO3CF3)•CH2Cl2 (1) and [Ag5(L)4(H2O)2](SbF6)5•5THF (2), were obtained by reacting oxadiazole-containing tri-armed ligand 1,3,5-tri(2-methylthio-1,3,4-oxadiazole-5yl) ben-zene (L) and silver salts in CH2Cl2/THF medium. The two complexes crystallized in the tetragonal space group I41/a and orthorhombic space group Fdd2, respectively. The Single-crystal X-ray diffraction revealed that the two complexes ex-hibit strikingly different 3D polymeric structures, which can be ascribed to the different counter anions. L in compound 1 acted as a hexa-dentate ligand, binding to two types of Ag+ atoms to form a 3D polymeric structure. L in compound 2acted as a hexa- and penta-dentate ligand, binding to three types of Ag+ atoms to form the 3D polymeric structure. The antibacterial activity of the complexes was also investigated.

Importance Age-related cataract is the leading cause of blindness worldwide. The pathological mechanisms causing this disease remain elusive. Background To examine the involvement of uric acid (UA) in the pathogenesis of posterior subcapsular cataract (PSC). Design Retrospective study and experimental investigation. Participants A total of 180 patients with PSC or non-PSC were included. Methods Samples obtained from the patients were used to analyse content of UA and for histochemical examinations. The effects of UA on human lens epithelial cells were also investigated. Main outcome measures Aqueous humour UA and urate deposits. Results The results showed a significant increase of aqueous humour UA in patients with PSC. After adjustment for potential confounders, elevated aqueous humour UA (odds ratio [OR] = 1.45) showed a stronger association with PSC than serum UA (OR = 1.10). Gomori methenamine silver staining revealed in PSC an intense deposit of urates in the lens fibres in equatorial regions, and in subcapsular fibres in posterior regions of the lens. Such staining was not detected in the lens with non-PSC. Treatment with UA-induced senescence and apoptosis in human lens epithelial cells in a dose dependent manner. Our results suggest that the elevated level of UA in aqueous humour causes a deposition of urates in human lens epithelium, which could possibly lead to dysfunction of these cells that generates opacification in PSC. Conclusions and relevance These findings indicate the local action of excessive UA in the pathogenesis of PSC. Control of serum UA level could delay the progression of PSC.

Direct reduction–magnetic separation followed by low temperature chlorination was a promising process to comprehensively utilize vanadium–bearing titanomagnetite (VTM). Herein, the conversion of titanium oxides to TiC/TiN/Ti(C,N) is extremely critical. In this study, the carbonization and nitridation of VTM during carbothermal reduction under different atmosphere was investigated. Thermodynamic analysis indicated that the reduction, carbonization and nitridation of VTM was feasible via carbothermal reduction by carbon. Introducing N2 into the reaction system was beneficial to decrease the equilibrium temperature by forming TiN instead of TiC. The experimental results showed that the Fe metallization ratio (MFe/TFe) reached about 100 wt% above 1150 °C regardless of the reduction atmosphere. The maximum carbonization ratio of Ti (TiC/TTi) was 98.55 wt% after roasting at 1300 °C for 2.5 h in Ar atmosphere. The total carbonization and nitridation ratio (TiN/TTi) was 99.55 wt% when reduced at 1300 °C for 2.5 h in N2 atmosphere. The main Ti–bearing phases were reduced and carbonized in the order of ilmenite (FeTiO3)→ ferropseudobrookite (FeTi2O5)→ Fe,Ti,Mg Oxide (Fe0.33Ti0.46Mg0.21)(Ti1.9Mg0.1)O5→ titanium carbide (TiC). TiC was further nitrided to form TiN, which combined with TiC as titanium carbonitride (Ti(C,N)). TiC/TiN/Ti(C,N) granules, with a particle size less than 10 μm, were mainly dispersedly distributed in metallic iron. They also gathered at the edge of metallic iron and part of them existed in the the interval between metallic iron and gangue minerals.

The fruits of Lycium barbarum have a long history as an edible and medicinal food in Asian regions and have multiple consumption methods; the polysaccharides (LBPs) are commonly considered as their major immunological constituents. The current study revealed that the total phenolic amide moieties from L. barbarum fruits showed greater potential immunomodulatory activity in vivo than did LBPs. Through subsequent investigation on the immunological bioactive phenolic amides, three new phenolic amides, lyciumamides L-N (1-3), as well as 12 analogues, were obtained from the total phenolic amide fraction. Extensive spectroscopic methods were used to elucidate the new structures. Compounds 4-6 and 15 significantly promoted LPS-stimulated B splenocyte, while compounds 4-6 displayed accelerative effects on the proliferation of Con A-stimulated T lymphocytes at a concentration of 20.0 μg/mL. These data indicated that extracts from L. barbarum fruits enriched with phenolic amides could be developed as a nutritional dietary supplement for immunocompromised individuals.

The Bi3+-containing semiconductors have been widely reported as potential photocatalyst candidates for water-splitting and environmental pollution problems. This work reported a new kind Bi-heterojunction of LiBiO2/Bi2O3, which was synthesized by the facile hydrothermal reactions. The XRD (X-Ray powder diffraction) measurement was applied to investigate the phase formations. The composite crystals developed in the well-crystallized ultrathin nanosheets with the thickness about 320 nm. The UV–visible absorption indicated that LiBiO2/Bi2O3 heterojunction has a similar optical absorption edge to that of LiBiO2 (2.04 eV). This confirms the heterojunction has the actively optical abilities in visible wavelength region. The photocatalytic activities were tested by photo-degradation effects of rhodamine B (RhB) dye and colorless phenol solutions under the visible light irradiation. The experiments suggested that the photocatalysis activities could be greatly improved via coupling Bi2O3 in LiBiO2/Bi2O3 heterojunctions. The migration of light-induced charge-carriers adopts a typical direct Z-scheme in LiBiO2 and LiBiO2/Bi2O3 heterojunctions.

The elusive hydrogen-bonded sulfur monoxide–hydroxyl radical complex (•OH···OS), a missing intermediate in the atmospheric chemistry of SO2, was generated in the 266 nm laser photolysis of the sulf...

Survival data have shown little therapeutic improvement in pancreatic ductal adenocarcinoma (PDAC) over the past several decades, mostly due to aggressive growth and resistance to therapy. Glutathione (GSH) depletion in PDAC may serve as a strategy to suppress tumour malignancy and sensitize tumour cells to therapy. Herein, novel l-cysteine-based poly(disulfide amide) polymers were fabricated to deliver a histone methyltransferase G9a inhibitor (UNC0638) that can simultaneously block GSH biosynthesis and clear cellular GSH levels in PDAC. The optimal UNC0638 nanodrug (NPUNC0638) had the desired particle size, reasonable drug loading capacity, and GSH-controlled drug release. Moreover, compared to UNC0638 alone, NPUNC0638 showed better efficacy in inhibiting cell viability, arresting the cell cycle, inducing apoptosis, and suppressing the invasion and self-renewal capacity of PDAC cells. Furthermore, NPUNC0638 was found to be tumour-specific and well tolerated with no apparent toxicity to vital organs and haematopoietic stem and progenitor cells. Additionally, treatment with NPUNC0638 provided favourable outcomes in the PDAC xenograft model. Therefore, this work presents a potent drug delivery platform to overcome the GSH-induced malignant potential of PDAC.

Background:Astragalus polysaccharide extract (APS) has been shown to exhibit antioxidant and anti-inflammatory potential in the treatment of several diseases. However, whether APS could protect against renal damage in hypertensive mice is unknown.Methods: Hematoxylin and eosin staining, immunohistochemistry, real-time polymerase chain reaction, and Western blotting were used to investigate the effect of APS on the renal damage in deoxycorticosterone acetate- (DOCA) salt- and angiotensin II- (Ang II-) induced hypertensive mice and to elucidate the underlying mechanisms.Results: Our data demonstrated that APS significantly reduced blood pressure in DOCA-salt- and Ang II-treated mice. Furthermore, APS reduced the inflammatory response and renal fibrosis, thereby improving renal function. Furthermore, the levels of serum creatinine, urea nitrogen, and uric acid increased in DOCA-salt-treated mice, alleviated by APS administration. At the molecular level, DOCA-salt and Ang II increased the mRNA levels of IL-1β, IL-6, α-SMA, collagen I, and collagen III, while APS significantly inhibited these effects. APS inhibited the TGF-β1/ILK signaling pathway, which was activated in hypertensive mice due to the administration of DOCA-salt.Conclusion: Our results suggest that APS plays a beneficial role in improving renal dysfunction in hypertensive mice.

Because of its versatile coordination modes and strong coordination ability, the mercaptoacetic acid substituted 1,2,4-triazole 2-{[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid (H2L) was synthesized and characterized. Treatment of H2L with cobalt and nickel acetate afforded the dinuclear complexes {μ-3-[(carboxylatomethyl)sulfanyl]-5-(pyridin-2-yl)-4H-1,2,4-triazol-4-ido-κ2 N 1,N 5:N 2,O}bis[aqua(methanol-κO)cobalt(II)] methanol disolvate, [Co2(C9H6N4O2S)2(CH3OH)2(H2O)2]·2CH3OH (1), and {μ-3-[(carboxylatomethyl)sulfanyl]-5-(pyridin-2-yl)-4H-1,2,4-triazol-4-ido-κ2 N 1,N 5:N 2,O}bis[diaquanickel(II)] methanol disolvate dihydrate, [Ni2(C9H6N4O2S)2(H2O)4]·2CH3OH·2H2O (2), respectively. Complex 1 crystallized in the monoclinic space group P21/c, while 2 crystallized in the tetragonal space group I41/a. Single-crystal X-ray diffraction studies revealed that H2L is doubly deprotonated and acts as a tetradentate bridging ligand in complexes 1 and 2. For both of the obtained complexes, extensive hydrogen-bond interactions contribute to the formation of their three-dimensional supermolecular structures. Hirshfeld surface analysis was used to illustrate the intermolecular interactions. Additionally, the urease inhibitory activities of 1, 2 and H2L were investigated against jack bean urease, where the two complexes revealed strong urease inhibition activities.

In order to realize the resource utilization of the Pinus koraiensis pine cone, the polysaccharides were obtained by a traditional hot water extraction process, and the optimal extraction process was confirmed. The effects of a traditional hot water, alkali, and ultrasound assisted extraction on the yield and properties of polysaccharides were studied. The structure, monosaccharide composition, and content of polysaccharides obtained by different extraction methods were analyzed by means of Fourier infrared chromatography and liquid chromatography. Effects of polysaccharides extracted by different methods on the antimicrobial activity of Staphylococcus aureus and Escherichia coli were studied. The scavenging effect of DPPH free radicals were also examined. The optimum condition of the hot water extraction was identified as an extraction temperature of 100 °C, a ratio of material to water at 1:16 (w/v), an extraction time of 4 h, and a yield of polysaccharide at 10.2%. In comparison, the yield of the pine cone polysaccharide was improved significantly to 29.1% by using NaOH solution extraction method. The FTIR spectra of polysaccharides showed that the samples possessed the typical chemical structure of a polysaccharide.

This study investigated the performance of simulated landfills with different biogas collection practices, including upward biogas collection only (LT) and both upward and downward biogas collection (LTB). A simulated landfill was constructed using a stainless steel lysimeter equipped with a compression unit. Upward gas flow was favored in uncompressed MSW when both upward and downward gas flows were allowed (LTB). By reducing void ratio, the preferential flow direction of biogas was changed to downward gas flow along with gravimetric leachate drainage. In LT, porched leachate was formed because high flow resistance by countercurrent gas-liquid flow affected moisture redistribution. It was considered that high pressure buildup in gas-filled pores of LT enhanced uneven moisture distribution and resulted in inhibiting methane production. The cumulative methane volume produced from LTB was 2.5 times as much as that of LT.

Steroidal saponins, one of the most diverse groups of plant-derived natural products, elicit biological and pharmacological activities; however, the genes involved in their biosynthesis and the corresponding biosynthetic pathway in monocotyledon plants remain unclear. This study aimed to identify genes involved in the biosynthesis of steroidal saponins by performing a comparative analysis among transcriptomes of Paris polyphylla var. chinensis (PPC), Ypsilandra thibetica (YT), and Polygonatum kingianum (PK). De novo transcriptome assemblies generated 57,537, 140,420, and 151,773 unigenes from PPC, YT, and PK, respectively, of which 56.54, 47.81, and 44.30% were successfully annotated, respectively. Among the transcriptomes for PPC, YT, and PK, we identified 194, 169, and 131; 17, 14, and 26; and, 80, 122, and 113 unigenes corresponding to terpenoid backbone biosynthesis; sesquiterpenoid and triterpenoid biosynthesis; and, steroid biosynthesis pathways, respectively. These genes are putatively involved in the biosynthesis of cholesterol that is the primary precursor of steroidal saponins. Phylogenetic analyses indicated that lanosterol synthase may be exclusive to dicotyledon plant species, and the cytochrome P450 unigenes were closely related to clusters CYP90B1 and CYP734A1, which are UDP-glycosyltransferases unigenes homologous with the UGT73 family. Thus, unigenes of β-glucosidase may be candidate genes for catalysis of later period modifications of the steroidal saponin skeleton. Our data provide evidence to support the hypothesis that monocotyledons biosynthesize steroidal saponins from cholesterol via the cycloartenol pathway.

A series of 3d-4f heterometallic germanotungstate dimers {[Cu(dap)(H2O)3][LnCu3(dap)3(OH)3(H2O)2(GeW11O39)]}⋅nH2O (Ln = SmⅢ, n = 11 (1), EuⅢ, n = 12 (2), GdⅢ, n = 10 (3) and TbⅢ, n = 13 (4); dap = 1, 2-diaminopropane) have been prepared under hydrothermal conditions and structurally characterized by IR, UV–Vis, XRD, and X-ray single-crystal diffraction. Compounds 1–4 are essentially isomorphic and display organic-inorganic hybrid dimeric structures consisting of [LnCu3(dap)3(OH)3(H2O)(GeW11O39)]24− with two supporting [Cu(dap)(H2O)3]2+ cations on both sides. The four compounds all exhibit the excellent photocatalytic activities to degradation of methylene blue (MB) and rhodamine-B (RhB) under visible light irradiation in the presence of H2O2. Additionally, 1–4 displays an apparent electrocatalytic activity for the reduction of hydrogen peroxide. The variable-temperature magnetic studies show that the magnetic behaviours of 1, 2 and 4 are dominated by antiferromagnetic coupling interactions, while that of 3 is ferromagnetic interactions coexist along with antiferromagnetic interactions.

Understanding the interaction between silver nanoparticles (Ag NPs) and substances in aquatic systems enables Ag NPs to be better applied in science and industry. Moreover, it also could help us to determine the fate of Ag NPs and assess their hazards in aquatic environment. In this work, the interaction of Ag NPs with HCO3−, ubiquitous ligand in aquatic systems, during long-term incubation was firstly studied and the possible mechanism was proposed. Results showed that the long-term incubation with HCO3− led to the red-shifting of UV–vis spectra, the increasing of particles zeta potential (more negative), and the declining of the aqueous Ag+ concentration, as well as the decreasing in the toxicity of Ag NPs suspensions. Furthermore, the ambient temperature was found to have a great impact on the interaction of Ag NPs with HCO3−. The reaction process between Ag NPs and HCO3− was revealed by H2O2 mediated oxidation experiments. An ultrathin Ag2CO3 layer was proved to form on the surface of Ag NPs, which should be the reason for the evolution of various properties of Ag NPs described above.

An enantioselective ring-closing C(sp3 )-H amination of 2-azidoacetamides is catalyzed by a chiral-at-metal ruthenium complex and provides chiral imidazolidin-4-ones in 31-95 % yield, with enantioselectivities of up to 95 % ee, and at catalyst loadings down to 0.1 mol % (turnover number (TON)=740). To our knowledge, this is the first example of a highly enantioselective C(sp3 )-H amination with aliphatic azides. Mechanistic experiments reveal the importance of the amide group, which presumably enables initial bidentate coordination of the 2-azidoacetamides to the catalyst. DFT calculations show that the transition state leading to the major enantiomer features a better steric fit and favorable π-π stacking between the substrate and the catalyst framework.

By combining a chiral-at-metal ruthenium catalyst with catalytic amounts of tris(p-fluorophenyl)phosphine (both 1 mol%), the challenging catalytic enantioselective ring-closing C(sp3)-H amination of unactivated aliphatic azides has been achieved with high enantioselectivities., The catalytic enantioselective intramolecular C(sp3)-H amination of aliphatic azides represents an efficient method for constructing chiral saturated cyclic amines which constitute a prominent structural motif in bioactive compounds. We report a dual catalytic system involving a chiral-at-metal bis(pyridyl-NHC) ruthenium complex and tris(4-fluorophenyl)phosphine (both 1 mol%), which facilitates the cyclization of aliphatic azides to chiral α-aryl pyrrolidines with enantioselectivities of up to 99% ee, including a pyrrolidine which can be converted to the anti-tumor alkaloid (R)-(+)-crispine. Mechanistically, the phosphine activates the organic azide to form an intermediate iminophosphorane and transfers the nitrene unit to the ruthenium providing an imido ruthenium intermediate which engages in the highly stereocontrolled C–H amination. This dual catalysis combines ruthenium catalysis with the Staudinger reaction and provides a novel strategy for catalyzing enantioselective C–H aminations of unactivated aliphatic azides.

Thalfoetines A–D (1–4), unique hybrid aporphine alkaloids with a C-7 aromatic unit formed by a new C–C bond linking two building blocks, were isolated from Thalictrum foetidum. Their structures were elucidated by extensive spectroscopic and computational analysis. They inhibited bacteria significantly, and compound 1 damaged the cell structure of Staphylococcus aureus and inhibited its DNA synthesis.

A series of novel 1,4-benzodioxan derivatives containing Schiff base are synthesized by the method of splicing active substructures. All compounds are assayed for antimicrobial activity. The preliminary results indicate that most of the products demonstrate higher antibacterial activity against Gram-negative bacteria strains than Gram-positive bacteria strains. Compounds 4d and 4m exhibit better antibacterial activity against E. coli (MIC = 0.78 and 0.17 μg/mL), respectively; compound 4g displays better antibacterial activity against P. aeruginosa (MIC = 0.78 μg/mL). Eleven common antibacterial targets are selected for molecular docking of target compounds. The results demonstrate that all target compounds have the strongest binding energy to Tyrosine-tRNA synthetase (-CDOCKER_INTERACTION_ENERGY, kcal/mol: 47.1486 and 47.3776). Therefore, it is speculated that the target compounds can be used as novel tyrosine-tRNA synthetase inhibitors.

Background To investigate the antimicrobial profiles and genomic characteristics of MDR-Citrobacter spp. strains isolated from Fennec fox imported from Sudan to China. Methods Four Citrobacter spp. strains were isolated from stool samples. Individual fresh stool samples were collected and subsequently diluted in phosphate buffered saline as described previously. The diluted fecal samples were plated on MacConkey agar supplemented with 1 mg/l cefotaxime and incubated for 20 h at 37 °C. Matrix-assisted laser desorption/ionization–time of flight mass spectrometry (MALDI–TOF–MS) was used for identification. Antimicrobial susceptibility testing was performed using the broth microdilution method. Whole-genome sequencing was performed on an Illumina Novaseq-6000 platform. Acquired antimicrobial resistance genes and plasmid replicons were detected using ResFinder 4.1 and PlasmidFinder 1.3, respectively. Comparative genomic analysis of 277 Citrobacter genomes was also performed. Results Isolate FF141 was identified as Citrobacter cronae while isolate FF371, isolate FF414, and isolate FF423 were identified as Citrobacter braakii. Of these, three C. braakii isolates were further confirmed to be extended-spectrum β-lactamases (ESBL)-producer. All isolates are all multidrug resistance (MDR) with resistance to multiple antimicrobials. Plasmid of pKPC-CAV1321 belong to incompatibility (Inc) group. Comparative genomics analysis of Citrobacter isolates generated a large core-genome. Genetic diversity was observed in our bacterial collection, which clustered into five main clades. Human, environmental and animal Citrobacter isolates were distributed into five clusters. Conclusions To our knowledge, this is the first investigation of MDR-Citrobacter from Fennec Fox. Our phenotypic and genomic data further underscore the threat of increased ESBL prevalence in wildlife and emphasize that increased effort should be committed to monitoring the potentially rapid dissemination of ESBL-producers with one health perspective.

Six piperazine derivatives 6a-f containing 1,4-benzodioxan moiety have been synthesized and characterized by 1H NMR, ESI-MS and elemental analysis. The structure of 6d was further confirmed by single crystal X-ray diffraction. All these novel compounds were screened for their in vivo anti-inflammatory activity employing classical para-xylene-induced mice ear-swelling model. The results revealed that most of the target compounds showed significant anti-inflammatory activities, especially compound 6a with ortho-substituted methoxy group on the phenylpiperazine ring exhibited the best activity among the designed compounds.

Ethnopharmacological relevance Hypecoum erectum has been used extensively in folk medicine to treat inflammation, fever, and pain. However, few investigations have been carried out on the biological activities related to its traditional use. The chemical constituents of this plant along with their anti-inflammatory and analgesic effects have yet to be revealed. Aim of the study This study aimed to support the traditional use of H. erectum by first assessing its anti-inflammatory and analgesic effects and then investigating its chemical constituents to identify any anti-inflammatory and/or analgesic compounds. Material and methods The in vivo anti-inflammatory and analgesic activities of the MeOH extract (ME), total alkaloid (AL), and non-alkaloid (Non-AL) fractions of H. erectum at doses of 200, 100, and 50 mg/kg and four major constituents (20, 21, 22, and 27) at doses of 100 and 50 mg/kg delivered via intragastrical administration were evaluated using carrageenan-induced paw edema and acetic acid-stimulated writhing animal models. A phytochemical study of the bioactive (AL) fraction was conducted using various chromatographic techniques, and the structures of the obtained isoquinolines were identified by multiple spectroscopic analyses and quantum chemical computations. Moreover, the anti-inflammatory activities of all the isolates were assessed in vitro based on the suppression of lipopolysaccharide-activated inflammatory mediators (COX-2, IL-1β, and TNF-α) in RAW 264.7 macrophage cells. Results At the dose of 200 mg/kg, the three fractions (ME, AL, and Non-AL) of H. erectum ameliorated the paw edema by carrageenan-stimulated and reduced the number of writhing by acetic acid-induced in mice compared to the model group, with the AL fraction showing the most potent effects. Subsequent phytochemical investigation of the AL fraction led to the isolation of six new isoquinoline alkaloids (1–6) as well as 23 known analogues (7–29). However, compared to common isoquinolines, compounds 1–4 possess an additional nitrogen atom, while compound 5 has two additional nitrogen atoms. These additional atoms enrich the diversity of natural isoquinoline alkaloids. Further pharmacological evaluation in vivo revealed that the four major constituents (20, 21, 22, and 27) significantly relieved paw edema at 100 mg/kg, while protopine (20) and oxyhydrastinin (27) remarkably decreased the number of writhing at 100 mg/kg. In addition, most of the isolates displayed anti-inflammatory effects, as indicated by the inhibition of inflammatory mediators (COX-2, IL-1β, and/or TNF-α) in vitro at a treatment concentration of 5 μg/mL. trans-benzindenoazepines (13), protopine (20), and 1,3,6,6-tetramethyl-5,6,7,8-tetrahyboisoquiolin-8-one (25) showed comparable anti-inflammatory activity to dexamethasone by inhibiting the secretion of IL-1β. Conclusions This investigation validated the traditional use of H. erectum by assessing its anti-inflammatory and analgesic effects. Phytochemical investigation revealed the diversity and novelty of the natural isoquinoline alkaloids in H. erectum. Four major isoquinolines were identified as the bioactive constituents of H. erectum. The findings provide scientific justification to support the traditional application of H. erectum for treating inflammatory and pain disorders.

Three previously undescribed pyridyl-steroidal glycoalkaloids, solanindiosides A‒C, one rare 23S,26R-hydroxylated spirostanoid saponin, and two steroidal alkaloid aglycones, solanindins A and B, derived from the acid hydrolysis of solanindiosides A‒C, were isolated from the fruits of Solanum violaceum, together with five known analogues, including two rare steroidal glycosides, two lignans and a diterpene. Structurally, they comprise a 16β-methoxy-23-deoxy-22,26-epimino-cholest-type skeleton moiety, and a 16β-methoxy-3,23-dideoxy-22,26-epimino-cholest-3,5-dien derivative. The hitherto undescribed structures were established on the basis of extensive spectroscopic analyses. Configurations of sugar moieties were resolved by chemical derivations. Solanindiosides A‒C, (22R,23S,25R,26R)-spirost-5-ene-3β,23,26-triol3-O-β- d -xylopyranosyl-(1→3)-β- d -glucopyranoside, solanindins A and B, and (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-[(2S,3R,4R)-tetrahydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-2-furanyl]phenoxy]-1,3-propanediol were evaluated for their cytotoxic and antibacterial activities. (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-[(2S,3R,4R)-tetrahydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-2-furanyl]phenoxy]-1,3-propanediol showed the most potent cytotoxic activity against MCF-7 cells (IC50 = 4.386 ± 0.098 μM), while solanindin B displayed some inhibitory effects against Staphylococcus aureus Rosenbach with MIC50 value of 37.32 ± 0.793 μM. In addition, (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-[(2S,3R,4R)-tetrahydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-2-furanyl]phenoxy]-1,3-propanediol induced dose dependent apoptosis effect in MCF-7 cells.

Rhotomentodiones C-E, three new polymethylated phloroglucinol meroterpenoids with diverse configurations, were isolated from the twigs and leaves of Rhodomyrtus tomentosa. Their structures and absolute configurations were established mainly by means of comprehensive spectroscopic data and electron circular dichroism (ECD) calculation. Among them, Rhotomentodione D (2) exhibited both antibacterial activity with an MIC value of 12.5 μg/mL against Propionibacterium acnes and AChE inhibitory activity with an IC50 value of 22.9 μm.

Eleven new acylphloroglucinols, including six new formylated phloroglucinol-monoterpene meroterpenoids, eucalyprobusals A–F (1–6), one monomeric acylphloroglucinol, eucalyprobusone B (7), and four dimeric acylphloroglucinols, eucalyprobusones C–F (8–11) were purified from the fruits of Eucalyptus robusta. The establishment of the structures of 1–11 was achieved by a combination of NMR and HRESIMS data analyses, electron circular dichroism (ECD), and single-crystal X-ray diffraction. Compounds 6, 8, and an inseparable mixture of 10 and 11 were found to be potent AChE inhibitors with IC50 values of 3.22 ± 0.36, 3.82 ± 0.22, and 2.55 ± 0.28 μΜ, respectively. Possible interaction sites of 6, 8, 10, and 11 with AChE were investigated by means of molecular docking studies, and the results revealed that AChE residues Asn87, Ser125, Thr83, Tyr133, Tyr124, Tyr337, and Tyr341 played crucial roles in the observed activity of the aforementioned compounds.

The objective of this work mainly focuses on the surface friction coefficient of the polypropylene based building template pellicle. Herein, PP blends filled with lubricants (ER, OR and EBS) were prepared by melting mixing. The influence of lubricants mass fraction of the blends on the scratch resistance, precipitation migration of auxiliaries, mechanical properties, MFR were investigated. The scratch resistance analysis showed that the △L value of PP/ER and PP/OR decreased to the lowest when the mass fraction of ER or OR reached 20wt%. This finding indicates that the addition of ER or OR can effectively improve the scratch performance of the PP blends. The xenon lamp exposure results showed that the ER or OR can quickly migrate to the surface of the PP blends. It indicates that the addition of ER or OR can effectively reduce the surface friction coefficient of PP blends. Moreover, the mechanical properties were found to decrease with the increase in lubricants mass fraction due to the lower adhesion between the lubricant and the PP phase.

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In present work, the synergistic effects during co-pyrolysis of low-density polyethylene (LDPE) and torrefied Chinese herb residues (CHR) have been investigated by thermogravimetric analysis. The kinetic parameters of co-pyrolysis were calculated by Coats-Redfern method, and the difference values of experiment and theoretical were also investigated for gas and oil compounds. The results show that the extent of synergistic or inhibitory effects of co-pyrolysis was connection with the severity of CHR torrefaction, and the activation energy depend on the blend ratio of LDPE and CHRs. In addition, co-pyrolysis tends to generate more small molecule products and reduce oil yield, and increase the CO content but decreases CH4 in the gas product. The results also found that the liquid products have a significant interaction during the co-pyrolysis process, because the content of aliphatic hydrocarbons and alcohols in the blends pyrolysis oil has been greatly increased, and improving the quality of oil.

Chiral-at-metal bis-cyclometalated iridium(III) complexes are introduced as a new class of chiral catalysts for the reaction of epoxides with CO2 to form cyclic carbonates under conditions of kinetic resolution. Reactions are typically performed at room temperature in the presence of 1 mol % of iridium catalyst and 1.5 mol % of tetraethylammonium bromide as the nucleophilic cocatalyst to provide selectivity factors of up to 16.6. A variety of monosubstituted epoxides, including styrene epoxide, epoxides with aliphatic side chains, glycidyl ethers, and a glycidyl ester, are found to be suitable substrates. No polymerization side reaction is observed for any of the investigated substrates.

Twelve new polymethylated phloroglucinol meroterpenoids (PPMs), baeckfrutones A–L (1–12), were isolated from the twigs and leaves of Baeckea frutescens. Their structures and absolute configurations were unambiguously established by extensive spectroscopic methods (HRESIMS, NMR, and ECD) and single crystal X-ray diffraction. PPM 1 is a rare PPM comprising enone-type phloroglucinol and α-phellandrene units, whereas 2–4, 6, and 7, are the first hybrids of enone-type phloroglucinol and sabinene moieties with different stereochemistry. (−)-2 and 11 showed remarkable cytotoxicities against DU145 and HCT116 cells with IC50 values of 1.33 and 12.89 μM, respectively. 6, 7, (+)-9, and 10 displayed significant anti-inflammatory activity with inhibitory rates of 74.64, 75.37, 55.13, and 75.01% at the concentration of 50 μM, respectively.

Pancreatic ductal adenocarcinoma (PDAC) is one of the most lethal cancers worldwide and effective therapy remains a challenge. IFIT3 is an interferon-stimulated gene with antiviral and pro-inflammatory functions. Our previous work has shown that high expression of IFIT3 is correlated with poor survival in PDAC patients who receive chemotherapy suggesting a link between IFIT3 and chemotherapy resistance in PDAC. However, the exact role and molecular mechanism of IFIT3 in chemotherapy resistance in PDAC has been unclear. Methods: A group of transcriptome datasets were downloaded and analyzed for the characterization of IFIT3 in PDAC. Highly metastatic PDAC cell line L3.6pl and patient-derived primary cell TBO368 were used and IFIT3 knockdown and the corresponding knockin cells were established for in vitro studies. Chemotherapy-induced apoptosis, ROS production, confocal immunofluorescence, subcellular fractionation, chromatin-immunoprecipitation, co-immunoprecipitation and mass spectrometry analysis were determined to further explore the biological role of IFIT3 in chemotherapy resistance of PDAC. Results: Based on PDAC transcriptome data, we show that IFIT3 expression is associated with the squamous molecular subtype of PDAC and an increase in inflammatory response and apoptosis pathways. We further identify a crucial role for IFIT3 in the regulation of mitochondria-associated apoptosis during chemotherapy. Knockdown of IFIT3 attenuates the chemotherapy resistance of PDAC cells to gemcitabine, paclitaxel, and FOLFIRINOX regimen treatments, independent of individual chemotherapy regimens. While IFIT3 overexpression was found to promote drug resistance. Co-immunoprecipitation identified a direct interaction between IFIT3 and the mitochondrial channel protein VDAC2, an important regulator of mitochondria-associated apoptosis. It was subsequently found that IFIT3 regulates the post-translational modification-O-GlcNAcylation of VDAC2 by stabilizing the interaction of VDAC2 with O-GlcNAc transferase. Increased O-GlcNAcylation of VDAC2 protected PDAC cells from chemotherapy induced apoptosis. Conclusions: These results effectively demonstrate a central mechanism by which IFIT3 expression can affect chemotherapy resistance in PDAC. Targeting IFIT3/VDAC2 may represent a novel strategy to sensitize aggressive forms of pancreatic cancer to conventional chemotherapy regimens.

Three new cage-like monoterpenoid indole alkaloids, scholarisines T–V (1–3), together with three known analogues 4–6 were isolated from the leaves of Alstonia scholaris. Among them, 2 represents a unique degraded derivative, whereas 3 shares a rare 5,16-seco lactone scaffold. The structures were mainly established by extensive spectroscopic data analyses, and their plausible biosynthesis pathway from picrinine were proposed. Compared with positive control cefotaxime, alkaloid 2 showed remarkable antibacterial activity against Bacillus subtilis with an MIC value of 3.12 μg/mL, whereas 1–3 exhibited significant antibacterial effects on Escherichia coli with an MIC value of 0.78 μg/mL.

One three-dimensional Sr(II) coordination polymer [C6(MIm)2][Sr3(1,4-NDC)4] (I) (C6(MIm)2 = 1,3-bis(3-methylimidazolium-1-yl)hexyl, 1,4-H2NDC = 1,4-naphthalenedicarboxylate acid) has been synthesized using an ionothermal method and structurally characterized by IR spectroscopy, UV-Vis spectroscopy, XRPD, and X-ray single-crystal structure analysis (СIF file CCDC 1033958). Two types of strontium centers are bridged by two coordination modes of 1,4-H2NDC ligands to form a Sr(II) chain. Each Sr(II) chain is crossconnected to four other chains to generate a 3D coordination polymer, in which C6(MIm) 2 2+ cations as charge balancing species are filled in the channels of the anionic framework. The polymeric solid of I exhibits strong luminescent emission at room temperature.

To investigate the fate of metal-based nanoparticles in water oxidation treatment processes, the decay of Ag-NPs in the presence of three kinds of water treatment preoxidants, sodium hypochlorite (NaClO), hydrogen peroxide (H2O2) and potassium permanganate (KMnO4), was investigated in this work. Dissolution of Ag-NPs into silver ions (Ag+) was found to occur under exposure to NaClO, H2O2 and KMnO4. The morphology of Ag-NPs changed after reacting with NaClO, H2O2 and KMnO4. Factors affecting the decay of Ag-NPs, i.e., the dosage of oxidants, pH, the presence of humic acid, typical ions in water, and the size of the nanoparticles, were investigated. A higher dosage of oxidants, the presence of calcium ions, and lower size of Ag-NPs promoted the decay of Ag-NPs. The presence of humic acid and sulfide ions inhibited the decay of Ag-NPs. The decay of Ag-NPs under exposure to oxidants was significantly affected by the pH. The mechanism of the Ag-NPs in the presence of oxidants under different environmental conditions is also discussed.

Vapor–liquid equilibrium data of six binary systems composed of ethylene glycol (EG), 1,2-propylene glycol (1,2-PG), 1,2-butanediol (1,2-BD), and 2,3-butanediol (2,3-BD) were measured and regressed by the NRTL model. With the binary interaction parameters regressed by experimental data, four separation processes for obtaining polymer-grade EG from the synthesis products were simulated, including a conventional distillation route, an azeotropic distillation route, a distillation route coupled with liquid−liquid extraction, and a reaction-assisted distillation route. The total annual costs and profits of the four routes were estimated and compared, which indicates that the annual profit was mainly determined by the yield of EG. The results also demonstrate that the reaction-assisted distillation route was proved to be the best strategy currently among those separation methods.

This experiment was conducted to evaluate the effects of Bupleurum extract (BE) on blood metabolites, antioxidant status, and immune function in dairy cows under heat stress. Forty lactating Holstein cows were randomly assigned to 1 of 4 treatments. The treatments consisted of 0, 0.25, 0.5, and 1.0 g of BE kg−1 dry matter. Supplementation with BE decreased (P0.05) on blood glucose (GLU), nonesterified fatty acid (NEFA), total triglyceride (TG), low-density lipoprotein cholesterol (LDL-C), and high density lipoprotein cholesterol (HDL-C). Compared with control cows, cows fed BE had higher (P0.05) on total antioxidant capacity (T-AOC) or malondialdehyde (MDA) levels. The immunoglobulin (Ig) A and G contents increased (P0.05) on the CD4+ and CD8+ T lymphocyte ratios, CD4+/CD8+ ratio, or tumor necrosis factor-α (TNF-α) level among the groups. These findings suggest that BE supplementation may improve protein metabolism, in addition to enhancing antioxidant activity and immune function in heat-stressed dairy cows.

Five new formyl phloroglucinol meroterpenoids (FPMs), eucalteretials A−E (1–5), along with eight known analogues (6−13), were isolated from the twigs and leaves of Eucalyptus tereticornis. Their structures were established mainly by analysis of comprehensive spectroscopic data, and their absolute configurations were determined by electron circular dichroism (ECD) calculation. Within FPMs, both 1 and 2 are rare adducts of formyl phloroglucinol moiety and germacrene unit with different coupling patterns, respectively. Compound 3 exhibited significant cytotoxicity against HCT116 cell line with an IC50 value of 4.76 μM. In addition, 5 and 9 were proved to be rare topoisomerase I (Top1) inhibitors.

Hedychins A (1) and B (2), two unprecedented 6,7-dinorlabdane ditepenoids with a peroxide bridge, were obtained from the rhizomes of Hedychium forrestii. Their structures and absolute configurations were unequivocally established by a combination of spectroscopic data and X-ray single-crystal diffractions. Their plausible biosynthetic pathway was proposed. Compound 2 exhibited cytotoxicity against HepG2 and XWLC-05 cell lines with IC50 values of 8.0 and 19.7 μM, respectively.

An important objective in organic synthesis is the generation of structural complexity in a straightforward and economical fashion. Herein, we address this challenge by reporting a process in which a single chiral iridium catalyst promotes two mechanistically distinct reaction types in a sequential fashion, namely asymmetric hydrogenation (two-electron mechanism) and photoredox chemistry (one-electron mechanism). A variety of chiral alcohols are generated with enantioselectivities of 91–99% ee using a single batch of catalyst added at the beginning of the reaction sequence without any requirement for isolating the reaction intermediates.

One organic–inorganic hybrid phosphomolybdate compound H(EMIM) 3 [{Cu(phen) 2 }{Sr⊂P 6 Mo 18 O 73 }]·H 2 O ( 1 ) (EMIM = 1-ethyl-3-methylimidazolium, phen = 1,10-phenanthroline) has been synthesized and structurally characterized. Compound 1 represents the first example of basket-like {P 6 Mo 18 O 73 } POMs synthesized by ionothermal method, and exhibits a novel structure of the fully oxidized heteropolyanion supported by one {Cu(phen) 2 } 2+ fragment with EMIM cations as charge balancing species. Compound 1 shows an obvious photocatalytic activity for degradation of rhodamine B (RhB). In addition, compound 1 exhibits good multiple electrocatalytic properties toward the redox of H 2 O 2 , NaNO 2 , ascorbic acid (AA) and dopamine hydrochloride (DH), respectively.

Purpose: This study aimed to assess the efficacy of traditional Chinese medicine (TCM) in septic patients treated with ulinastatin. Methods: PubMed, EmBase, and the Cochrane library were searched up to January 2021 to identify randomized controlled trials. The weight mean difference (WMD) and relative risk (RR) with 95% confidence intervals were used with the random-effects model. Results: Twenty-three randomized controlled trials with 1903 septic patients were included. TCM significantly reduced the APACHE II score (WMD: −5.18; P

Ammonia-N is toxic to many aquatic animals and serves as a key stress factor in aquatic environments. The effects of ammonia-N stress on the immune response of darkbarbel catfish Pelteobagrus vachellii were investigated in this study. Changes in overall histology, and in the expression of complement C3 and immunoglobulin M (IgM) in spleen and head kidney, and lysozyme and C3 in serum, were measured in 1 and 5 mg/L ammonia-N. Hyperemia, melano-macrophage assembly and loose splenosis were evident in spleen tissue. Both lysozyme and component C3 were significantly reduced in serum (P 0.05). IgM expression also increased significantly at 6–12 h in spleen and 6–24 h in head kidney after the 1 mg/L treatment (P

In oil and gas industries, erosion wear presents a major problem in the hydraulic fracturing process and severely reduces the erosion life of tools. Tungsten carbide (WC)-based high-velocity oxygen-fuel (HVOF) thermal spray coating is widely applied to improve surface properties. However, the erosion wear mechanism of this coating in liquid–solid two-phase flows is not clearly understood. Therefore, in this study, the HVOF thermal spray WC-based coating was characterized, and the erosion behavior of the coating was studied in a wet erosion test rig. Results showed that the experimental parameters, namely, attack angle, impact speed, particle size, and erosion time, exerted significant effects on the erosion rates of the specimens. The coated specimens exhibited higher hardness and better erosion wear resistance than the uncoated substrate due to the hard phase particles of the coating. The surfaces of the coated specimens showed microcutting, craters, and brittle chipping, as a visible manifestation of material removal. Furthermore, the erosion wear mechanism of the deposited coating was established by analyzing the eroded morphologies. The findings of this study can help enrich the understanding of the erosion wear mechanism of WC coatings in liquid–solid two-phase flows.

Three metal-organic coordination polymers [Cu(L)(N3)]·(H2O)0.25n (1), [Zn(L)(N3)]·(H2O)0.5n (2) and [Cd2(L)2(N3)2(H2O)]n (3) have been synthesized from hydrazone ligand N'-(1-(pyrazin-2-yl)ethylidene)isonicotinohydrazide (HL), NaN3 and corresponding metal nitrates. Complexes were characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. All three complexes feature 2D coordination network in which L1- acts as NNON tetradentate ligand and azide acts as end-on bridging ligand. In complexes 1 and 2, only intra-sheet hydrogen bonding interactions are found, while the hydrogen bonding interactions between water molecules and host framework result in 3D network for 3. In addition, complexes 2 and 3 exhibited intense fluorescent emissions in the solid state at room temperature.

Ionic rare-earth metal complexes 1–4 bearing an imidazolium cation were synthesized, which, as single-component catalysts, showed good activity in catalyzing cyclic carbonate synthesis from epoxides and CO2. In the presence of 0.2 mol % catalyst, monosubstituted epoxides bearing different functional groups were converted into cyclic carbonates in 60–97% yields under atmospheric pressure. In addition, bulky/internal epoxides with low reactivity yielded cyclic carbonates in 40–95% yields. More importantly, the readily available samarium complex 2 was reused for six successive cycles without any significant loss in its catalytic activity. This is the first recyclable rare-earth metal-based catalyst in cyclic carbonate synthesis.