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H2O molecules in emerald channels have been extensively discussed over the past half century. Recent studies paid attention to their classification and coordination, but have mostly focused on the type related to Na+. There are few works on the other types, and the related infrared (IR) absorption bands are rather controversial. This paper investigated natural emeralds from China and Colombia by means of micro-Fourier transform infrared (μ-FTIR) spectroscopy, micro-confocal Raman spectroscopy, and laser ablation-inductively coupled plasma mass spectrometry (LA-ICP-MS). The results suggested that doubly (IId) and singly (IIs) coordinated H2O molecules were incorporated in natural emerald channels. Type IId H2O predominated in those emeralds with relatively low alkali content. As the alkali content increased, the proportion of type IIs H2O rose, stemming from the decrease of the H2OII/Na+ apfu ratio. Moreover, IR bands of H2O corresponding to Li+ and Cs+ were tentatively ascribed here. IR bands for D2O and HDO in Colombian sample were observed in the range of 2600–2850 cm−1 and preliminarily assigned, which might be a potential tool for emerald origin determination. Our work expanded the existing classification of water molecules in emerald channels and redefined the controversial IR absorption bands. [ABSTRACT FROM AUTHOR]

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Background: Dissolved organic matter (DOM) is the most active component of soil organic matter (SOM), playing a major role in regulating soil fertility and carbon cycling. However, the effects of different wolfberry (Lycium barbarum L.) planting ages on the chemical diversity of DOM and its interaction with soil physicochemical properties have not been comprehensively studied. In this context, we collected soil samples (0–10 cm) from wolfberry orchards at different planting ages (1, 4, 6, 10, and 13 years) and from a corn field (0 years) in the arid region of Northwest Ningxia in China to assess the changes in soil DOM quantity and quality using ultraviolet–visible absorbance, fluorescence spectroscopy, and parallel factor analysis. Results: We found that the ages of the wolfberry plantation changed the contents of soil nutrients and SOM. In addition, significantly higher DOM concentrations were observed at wolfberry planting ages of 10 and 13 years than those in the control group (0 years) by 176.6 and 190.2%, respectively. The specific ultraviolet absorbance at 254 nm (SUVA254) and 254 nm to 365 nm ultraviolet absorbance ratio (E2/E3) values were decreased and increased, respectively, after wolfberry planting, indicating low aromatic and molecular weight compounds of soil DOM. The biogenic index (BIX) and fluorescence index (FI) of soil DOM ranged from 0.6 to 0.7 and 1.42 to 1.93, respectively, suggesting a combination of allochthonous and autochthonous sources. The short- and long-term wolfberry cultivations of 1 and 4 years decreased and increased the humification degrees of soil DOM, respectively. The contribution rate of the protein-like (C1) fluorescence intensity decreased, while that of the fulvic acid-like component (C3) increased with increasing wolfberry planting age, suggesting a change in the structure of soil DOM from protein-like to fulvic acids. In this study, total nitrogen (TN) and exchangeable Ca2+ were the main factors affecting the quantity and quality of soil DOM in the wolfberry orchards with different planting ages. Conclusions: This study demonstrated that long-term wolfberry plantation enhances the accumulation of soil DOM and more complex compounds, thereby promoting soil organic carbon sequestration under different planting ages and land-use types in terrestrial ecosystems. Highlights: Plantation age of wolfberry influenced the quantity and chemical composition of soil DOM. Long-term wolfberry plantation (more than 10 years) significantly enhanced the DOM content. The conversion of farmland to wolfberry forest decreased the aromaticity and molecular weight of soil DOM. The fulvic acid-like substances become the main fluorescent components of soil DOM over time since wolfberry plantations. TN and exchangeable Ca2+ were the main factors affecting the quality of wolfberry soil DOM. [ABSTRACT FROM AUTHOR]

[Display omitted] • The ReaxFF MD simulation and experiments of amoxicillin SCWG were conducted. • The decomposition of amoxicillin in supercritical water includes three stages. • The detailed process of amoxicillin decomposition in SCW was revealed. • The dual effect of OH radicals on the amoxicillin decomposition in SCW was found. • Reaction networks for nitrogen and sulfur conversion in SCW were obtained. The abuse of antibiotics in China has aroused widespread concern, and the resistance genes of antibiotics in the natural environment seriously threaten human health. The supercritical water gasification (SCWG) technology is a clean and efficient technology for the treatment of antibiotic wastewater. In this paper, amoxicillin is selected as the representative antibiotic in wastewater, and the detailed mechanisms of amoxicillin decomposition in supercritical water (SCW) are studied by ReaxFF reactive molecular dynamics (MD) simulation. The results show that the decomposition process of amoxicillin in SCW includes carbon ring opening, carbon chain breaking and small molecular compounds conversion. The molecular vibration leads to the breaking of C N and C S bonds. The OH radical is vital to the ring opening of benzene ring and the breaking of carbon chain. However, the yield of NO increases with increasing OH radical concentrations. The ReacNetGenerator tool is used for the first time to analyze the migration path of nitrogen and sulfur in the SCWG system. It shows that H 2 has a great effect on the transformation of sulfur, and OH radicals dominate the transformation of nitrogen. Decreasing the reaction time and the concentration of OH radicals result in inhibiting the NO production. This study will provide a theoretical guidance for understanding SCWG process of antibiotic-containing wastewater. [ABSTRACT FROM AUTHOR]

Nasopharyngeal carcinoma (NPC) is consistently associated with Epstein-Barr virus (EBV) latent infection and is common in Southern China and Southeast Asia. The viral latent membrane proteins LMP1 and LMP2 are persistently expressed in NPC tissues; the cytoplasmic domain of LMP1 (LMP1 C-terminal) and LMP2A (LMP2A N-terminal) proteins is essential for maintenance of latency and can alter host cell signaling to facilitate tumor growth and progression. Thus, targeting LMP1 or LMP2 oncoprotein has been an increasing interest for diagnosis and targeted therapy of NPC. Affibody molecules, a new class of small-affinity engineered scaffold proteins, have demonstrated high potential for therapeutics, diagnostics, and biotechnological applications. More recently, radiolabelled HER2-specific affibody molecules have demonstrated to be useful in imaging of HER2 expressing tumor. In this study, we report three novel EBV LMP1 C-terminal (EBV LMP1-C) domain affibody molecules (ZLMP1-C15, ZLMP1-C114, and ZLMP1-C277) were selected by biopanning from a random-peptide displayed phage library and used for molecular imaging in tumor-bearing nude mice. Surface plasmon resonance (SPR), indirect immunofluorescence, and immunohistochemistry (IHC) clearly showed that all three selected affibody molecules have high affinity and specificity in binding to EBV LMP1 protein. Moreover, in vivo tumor imaging revealed that Dylight-755-labeled affibody molecules accumulated rapidly in tumor site after injection (1 h) and then were continuously maintained for 24 h in EBV-positive NPC xenograft mice model. In conclusion, our findings highlight the potential use of ZLMP1-C affibody molecules as tumor-specific molecular imaging agents of EBV-associated NPC. Key points • We screened three novel affibody molecules (ZLMP1-C15, ZLMP1-C114, and ZLMP1-C277) targeting EBV LMP1-C terminal domain • ZLMP1-C recognize the recombinant and native LMP1-C with high affinity and specificity • ZLMP1-C can be used for molecular imaging [ABSTRACT FROM AUTHOR]

The COVID-19 pandemic, which started in Wuhan, China, has spread rapidly over the world with no known antiviral therapy or vaccine. Interestingly, traditional Chinese medicine helped in flattening the pandemic curve in China. In this study, molecules from African medicinal plants were analysed as potential candidates against multiple SARS-CoV-2 therapeutic targets. Sixty-five molecules from the ZINC database subset (AfroDb Natural Products) were virtually screened with some reported repurposed therapeutics against six SARS-CoV-2 and two human targets. Molecular docking, druglikeness, absorption, distribution, metabolism, excretion, and toxicity (ADMET) of the best hits were further simulated. Of the 65 compounds, only three, namely, 3-galloylcatechin, proanthocyanidin B1, and luteolin 7-galactoside found in almond (Terminalia catappa), grape (Vitis vinifera), and common verbena (Verbena officinalis), were able to bind to all eight targets better than the reported repurposed drugs. The findings suggest these molecules may play a role as therapeutic leads in tackling this pandemic due to their multitarget activity. [ABSTRACT FROM AUTHOR]

The pathogenesis of itchy skin diseases including allergic contact dermatitis (ACD) is complicated and the treatment of chronic itch is a worldwide problem. One traditional Tibetan medicine, Qingpeng ointment (QP), has been used in treatment of ACD in China for years. In this study we used HPLC and LC/MS analysis, combined with a BATMAN-TCM platform, for detailed HPLC fingerprint analysis and network pharmacology of QP, and investigated the anti-inflammatory and antipruritic activities of QP on ACD induced by squaric acid dibutylester (SADBE) in mice. The BATMAN-TCM analysis provided information of effector molecules of the main ingredients of QP, and possible chronic dermatitis-associated molecules and cell signaling pathways by QP. In ACD mice, QP treatment suppressed the scratching behavior induced by SADBE in a dose-dependent manner and inhibited the production of Th1/2 cytokines in serum and spleen. Also, QP treatment reversed the upregulation of mRNAs levels of itch-related genes in the skin (TRPV4, TSLP, GRP, and MrgprA3) and DRGs (TRPV1, TRPA1, GRP, and MrgprA3). Furthermore, QP suppressed the phosphorylation of Erk and p38 in the skin. In all, our work indicated that QP can significantly attenuate the pathological alterations of Th1/2 cytokines and itch-related mediators, and inhibit the phosphorylation of MAPKs to treat the chronic itch. [ABSTRACT FROM AUTHOR]

Background: Methicillin-resistant Staphylococcus aureus (MRSA) is a major cause of both hospital and community infections globally. It's important to illuminate the differences between community-acquired MRSA (CA-MRSA) and hospital-acquired MRSA (HA-MRSA), but there have been confusions on the definition, especially for the MRSA isolates identified within 48 h of admission. This study aimed to determine the molecular characteristics and virulence genes profile of CA and HA-MRSA isolates identified less than 48 h after hospital admission in our region.Methods: A total 62 MRSA isolates identified within 48 h after admission and the clinical data were collected. Antimicrobial susceptibility test (AST) of collected isolates were performed according to the guidelines of Clinical and Laboratory Standards Institute (CLSI) 2015, and staphylococcal cassette chromosome mec (SCCmec) typing, multilocus sequence typing (MLST), pulsed-field gel electrophoresis (PFGE) and virulence gene profiling were performed to explore the molecular diversity.Results: SCCmec III and sequence type (ST) 239 were the most prevalent SCCmec type and ST in both CA and HA-MRSA groups. HA-MRSA group had higher prevalence of SCCmec III (87.2 %) and ST239 (79.5 %) compared with CA-MRSA (60.9 and 43.4 %, both P < 0.001), while the frequency of SCCmec IV (26.0 %) and ST59 (21.7 %) were higher in CA-MRSA than its counterpart (P < 0.001 and P = 0.003). MRSA-ST239-III was the predominant type in this study (61.3 %, 38/62), especially in HA-MRSA group (76.9 %, 30/39). However, CA-MRSA strains exhibited more diversity in genotypes in this study. Meanwhile, CA-MRSA tended to have lower resistant percentage to non-β-lactams antibiotics but more virulence genes carriage, especially the staphylococcal enterotoxins (SE) genes. Notably, seb gene was only detected in CA-MRSA isolates (52.2 %), likely a significant marker for CA-MRSA isolates. Panton-Valentine leukocidin gene (PVL) was highly detected in both groups, while appeared no significantly different between CA-MRSA (47.8 %) and HA-MRSA (43.6 %).Conclusions: Our findings support a difference in the molecular epidemiology and virulence genes profile of CA-MRSA and HA-MRSA. Furthermore, this study indicates a possible transmission from HA-MRSA to CA-MRSA, which may cause the overlap of the definition. [ABSTRACT FROM AUTHOR]

The dynamic interfacial tensions between crude oil from Liaoning Daqing Oil Field of China and solution of unsymmetrical bolaamphiphile surfactants were measured. It was found that the added surfactants are greatly effective in reducing the interfacial tensions and can reduce the tensions of oil/water interface to ultra-low (under 10-2 mN/m) at the low surfactant concentration. Otherwise, different aromatic rings attached in the surfactant molecule play an important role on the surfactant capability in reducing crude oil/water interface. The results show that the surfactants with the larger aromatic ring can obtain the lower interfacial tension for their strong adsorption at crude oil/water interface, which provides further examination of this kind of surfactant in reducing crude oil/water interface. [ABSTRACT FROM AUTHOR]

Thalassemia (thal) is the most common autosomal disorder in southern China. The aim of the present study was to investigate the prevalence and spectrum of thalassemia mutations in the population of Shenzhen, Guangdong Province. In total, 3,711 samples from two hospitals in Shenzhen were subjected to hematological and molecular analysis. Of these, 241 (6.49%) were carriers of thalassemias, of which 161 (4.34%) had a-thal, 74 (1.99%) had ß-thal, and six (0.16%) had both a- and ß-thal. Three deletional and one nondeletional a-thal mutation, and nine ß-thal mutations were identified. Compared with other areas in Guangdong Province, the prevalence of thalassemia in Shenzhen was lower, while there was no evident difference for the spectrum of mutations. These results will provide a reference for prenatal testing and genetic counseling in the area. [ABSTRACT FROM AUTHOR]