Unraveling the C-C Coupling Mechanism on Dual-Atom Catalysts for CO/CO Reduction Reaction: The Critical Role of CO Hydrogenation.

The electrochemical reduction reaction (RR) of CO to high value multicarbon products is highly desirable for carbon utilization. Dual transition metal atoms dispersed by N-doped graphene are able to be highly efficient catalysts for this process due to the synergy of the bimetallic sites for C-C coupling. In this work, we screened homonuclear dual-atom catalysts dispersed by N-doped graphene to investigate the potential in CO reduction to C products by employing density functional theory calculations.

Synthesis of Metal-Nitrogen-Carbon Electrocatalysts with Atomically Regulated Nitrogen-Doped Polycyclic Aromatic Hydrocarbons.

Tuning the active site structure of metal-nitrogen-carbon electrocatalysts has recently attracted increasing interest. Herein, we report a bottom-up synthesis strategy in which atomically regulated N-doped polycyclic aromatic hydrocarbons (N-PAHs) of NC ( = 1, 2, 3, 4) were used as ligands to allow tuning of the active site's structures of M-N and establish correlations between the structures and electrocatalytic properties. Based on the synthesis process, detailed characterization, and DFT calculation results, active structures of N-Fe-N in Fe-N/RGO catalysts were constructed.

Engineering Single-Atom Electrocatalysts for Enhancing Kinetics of Acidic Volmer Reaction.

The design of active and low-cost electrocatalyst for hydrogen evolution reaction (HER) is the key to achieving a clean hydrogen energy infrastructure. The most successful design principle of hydrogen electrocatalyst is the activity volcano plot, which is based on Sabatier principle and has been used to understand the exceptional activity of noble metal and design of metal alloy catalysts. However, this application of volcano plot in designing single-atom electrocatalysts (SAEs) on nitrogen doped graphene (TM/NC catalysts) for HER has been less successful due to the nonmetallic nature of the single metal atom site.

Ultrasonic-assisted stewing enhances the aroma intensity of chicken broth: A perspective of the aroma-binding behavior of fat.

This experiment investigated the underlying mechanism of ultrasonic-assisted stewing to enhance the aroma intensity of chicken broth by measuring fat content, oil droplet sizes, zeta potential, viscosity, surface protein loading, lipid oxidation, and aroma compound concentrations. As the thermo-ultrasound time increased, the fat content increased from 0.3 % to 1.

Pseudo-adsorption and long-range redox coupling during oxygen reduction reaction on single atom electrocatalyst.

Fundamental understanding of the dynamic behaviors at the electrochemical interface is crucial for electrocatalyst design and optimization. Here, we revisit the oxygen reduction reaction mechanism on a series of transition metal (M = Fe, Co, Ni, Cu) single atom sites embedded in N-doped nanocarbon by ab initio molecular dynamics simulations with explicit solvation. We have identified the dissociative pathways and the thereby emerged solvated hydroxide species for all the proton-coupled electron transfer (PCET) steps at the electrochemical interface.

Germline Variants and Genetic Interactions of Several EMT Regulatory Genes Increase the Risk of HBV-Related Hepatocellular Carcinoma.

Epithelial-mesenchymal transition (EMT) plays an important role in the development of hepatitis B virus (HBV)-related hepatocellular carcinoma (HCC). We hypothesized that germline variants in the major EMT regulatory genes (, , , ) may influence the development of HBV-related HCC. We included 421 cases of HBsAg-positive patients with HCC, 1371 cases of HBsAg-positive subjects without HCC [patients with chronic hepatitis B (CHB) or liver cirrhosis (LC)] and 618 cases of healthy controls in the case-control study.

Genome-wide DNA methylation and transcriptome and proteome changes in Mycobacterium tuberculosis with para-aminosalicylic acid resistance.

Previous studies have reported that genome-wide DNA methylation and differentially expressed genes and proteins are closely associated with drug resistance in Mycobacterium tuberculosis (M. tuberculosis). However, no reports have explored such associations in para-aminosalicylic acid (PAS)-resistant M.

Computational study on palladium-catalyzed alkenylation of remote δ-C(sp)-H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity.

Palladium-catalyzed alkenylation of δ-C(sp)-H bonds with alkynes was conducted by density functional theory calculations. The present study shows that the dimeric Pd(OAc) mechanism reproduces experimental observations well, including regioselectivity and provides a deep mechanistic insight complementing the monomeric Pd(OAc) mechanism recently reported by Chen's group. In addition, the economical heterodimeric Ni-Pd(OAc) was predicted to be a potential species for such alkenylation of δ-C(sp)-H bonds.

Gut microbiota alterations in moderate to severe acne vulgaris patients.

Acne vulgaris is a chronic inflammatory dermatosis affecting approximately 85% of adolescents. There are many factors contributing to the development of this ailment. A recent study indicated that gut microbiota takes part in the pathogenesis of acne.

Mechanistic Insights into the Ni-Catalyzed Reductive Carboxylation of C-O Bonds in Aromatic Esters with CO : Understanding Remarkable Ligand and Traceless-Directing-Group Effects.

The mechanism of the Ni -catalyzed reductive carboxylation reaction of C(sp )-O and C(sp )-O bonds in aromatic esters with CO to access valuable carboxylic acids was comprehensively studied by using DFT calculations. Computational results revealed that this transformation was composed of several key steps: C-O bond cleavage, reductive elimination, and/or CO insertion. Of these steps, C-O bond cleavage was found to be rate-determining, and it occurred through either oxidative addition to form a Ni intermediate, or a radical pathway that involved a bimetallic species to generate two Ni species through homolytic dissociation of the C-O bond.

Antinociceptive Diterpenoids from the Leaves and Twigs of Rhododendron decorum.

Three new leucothane-type (1-3), two new micrathane-type (4, 5), eight new grayanane-type diterpenoids (6-13), and four known compounds were obtained from the ethanol extract of the leaves and twigs of Rhododendron decorum. The structures were determined based on NMR spectra, quantum chemical calculations, and X-ray crystallography. The antinociceptive activities of compounds 1, 3, 4, 6, 8, 10-13, and 15-17 were evaluated via the acetic acid-induced writhing test.

Do two oxidants (ferric-peroxo and ferryl-oxo species) act in the biosynthesis of estrogens? A DFT calculation.

Density functional theory calculations were performed in order to reveal the mysterious catalytic step of the biosynthesis of estrogens. The results indicated two reactive oxidants, ferric-peroxo and ferryl-oxo (compound I) species, to participate in the conversion of androgens to estrogens. The ferric-peroxo species was determined, according to our derived mechanism, to act in the oxidation of 19-OH androgen to yield the 19,19--diol intermediate and generate the ferryl-oxo (compound I) species.

A theoretical study on the oxidation of alkenes to aldehydes catalyzed by ruthenium porphyrins using O as the sole oxidant.

Density functional theory (DFT) calculations were used to study the ruthenium porphyrin-catalyzed oxidation of styrene to generate an aldehyde. The results indicate that two reactive oxidants, dioxoruthenium and monooxoruthenium-superoxo porphyrins, participate in the catalytic oxidation. In the mechanism, the resultant monooxoruthenium porphyrin acts in the tandem epoxide isomerization (E-I) to selectively yield an aldehyde and generate a dioxoruthenium porphyrin, thereby triggering new oxidation reaction cycles.

[Efficacy and safety of Choudongning capsule (CDN)in children with Tourette's syndrome of spleen deficiency and phlegm accumulation].

To evaluate the efficacy and safety of Choudongning (CDN)capsule in children with Tourette's syndrome of spleen deficiency and phlegm accumulation through a randomized double-blind three-arm controlled phase Ⅲ study in 588 patients from 8 hospitals. The included patients were randomly divided into test group, positive control group and placebo group at the ratio of 3∶1∶1. Patients in the test group orally took CDN capsules and simulated Tiapridal tablets; the patients in positive control group took Tiapridal tablets and simulated CDN capsules; whereas the patients in placebo group orally took the simulated agents of the above two drugs.

Rhodomollins A and B, two Diterpenoids with an Unprecedented Backbone from the Fruits of Rhododendron molle.

Two new grayanoids, rhodomollin A (1) and rhodomollin B (2), possessing an unprecedented D-homo grayanane carbon skeleton, were isolated from the fruits of Rhododendron molle. The structures of 1 and 2 were fully characterized using a combination of spectroscopic analyses and X-ray crystallography. Rhodomollin B (2) exhibited modest activity against influenza virus A/95-359, with an IC value of 19.

Qing Re Liang Xue Decoction Alleviates Hypercoagulability in Kawasaki Disease.

Objective. Kawasaki disease (KD) is a multisystemic autoimmune vasculitis. Intravenous immunoglobulin (IVIG) is the first-line treatment for KD.

Pitavastatin calcium improves endothelial function and delays the progress of atherosclerosis in patients with hypercholesterolemia.

Background: Statins have proven efficacy in inhibiting the onset and progress of atherosclerosis. The effectiveness of pitavastatin in reversing carotid atherosclerosis associated with hypercholesterolemia (HC) is unknown.

Objectives: To explore the simultaneous effects of pitavastatin calcium on brachial arterial flow-mediated vasodilatation (FMD), carotid intima-media thickness (IMT), and arterial stiffness (β), three surrogate markers of atherosclerosis were studied in HC patients.

Hepatitis C virus structural proteins can exacerbate or ameliorate acetaminophen-induced liver injury in mice.

Chronic hepatitis C virus (HCV) infection predisposes patients to develop liver failure after acetaminophen (APAP) overdose. Mechanisms involved in this were explored using transgenic mice expressing the HCV structural proteins core, E1 and E2. Treatment of C57BL/6J mice with 200 mg/kg body weight APAP resulted in significant liver injury at 6 h as indicated by elevated ALT levels, focal centrilobular necrosis and nuclear DNA fragmentation.

Osteopontin is an initial mediator of inflammation and liver injury during obstructive cholestasis after bile duct ligation in mice.

Osteopontin (OPN) is a chemotactic factor which can be cleaved to the pro-inflammatory form by matrix metalloproteinases (MMPs). To test the hypothesis that OPN can modulate inflammatory liver injury during cholestasis, wild-type (WT) C57BL/6 and OPN knockout (OPN-KO) mice underwent bile duct ligation (BDL). OPN-KO mice showed significant reduction in liver injury (plasma ALT and necrosis) and neutrophil recruitment compared with WT animals at 24h but not 72h after BDL.

Blocking TLR2 activity diminishes and stabilizes advanced atherosclerotic lesions in apolipoprotein E-deficient mice.

Aim: Toll-like receptor 2 (TLR2) signaling plays a critical role in the initiation of atherosclerosis. The aim of this study was to investigate whether blocking TLR2 activity could produce therapeutic effects on advanced atherosclerosis.

Methods: Forty-week old apolipoprotein E-deficient (ApoE(-/-)) mice fed on a normal diet were intravenously injected with a TLR2-neutralizing antibody or with an isotype-matched IgG for 18 weeks.

Lysosomal instability and cathepsin B release during acetaminophen hepatotoxicity.

Acetaminophen (APAP) overdose is currently the most frequent cause of drug-induced liver failure in the United States. Recently, it was shown that lysosomal iron translocates to mitochondria where it contributes to the collapse of the mitochondrial membrane potential. Therefore, the purpose of this study was to investigate whether cathepsin B, a lysosomal protease, is involved in APAP-induced hepatotoxicity.

Clinical study on treatment of infantile cytomegalovirus hepatitis with integrated Chinese and Western medicine.

Objective: To evaluate the efficacy and safety of Chinese medicine (CM) in treating infantile cytomegalovirus hepatitis (ICH).

Methods: A total of 100 infant ICH patients were randomly assigned to two groups, 60 in the treatment group and 40 in the control group. Ganciclovir was administered to all patients via intravenous dripping at dose of 5 mg/kg every 12 h for 2 weeks, followed by 5 mg/kg once a day for 5 days every week; the whole treatment course lasted 8 weeks.

[Integrated assessment of eco-environmental vulnerability in Pearl River Delta based on RS and GIS].

Based on the remote sensing data and with the help of geographic information system, an integrated assessment was conducted on the eco-environmental vulnerability of Pearl River Delta in 2004-2008. Spatial principal component analysis was used to generate the evaluation indicators, and analytic hierarchy process (AHP) was applied to determine the weights of the evaluation factors. The reasons causing the vulnerability of the eco- environment in Pearl River Delta were discussed.