Ethyl Vanillin Rapid Crystallization from Carboxymethyl Chitosan Ion-Switchable Hydrogels.

Polymer gels are usually used for crystal growth as the recovered crystals have better properties. Fast crystallization under nanoscale confinement holds great benefits, especially in polymer microgels as its tunable microstructures. This study demonstrated that ethyl vanillin can be quickly crystallized from carboxymethyl chitosan/ethyl vanillin co-mixture gels via classical swift cooling method and supersaturation. It found that EVA appeared with bulk filament crystals accelerated by a large quantity of nanoconfinement microregions resulted from space-formatted hydrogen network between EVA and CMCS when their concentration exceeds 1:1.4 and may occasionally arise when the concentration less than 1:0.8. It was observed that EVA crystal growth has two models involving hang-wall growth at the air-liquid interface at the contact line, as well as extrude-bubble growth at any sites on the liquid surface. Further investigations found that EVA crystals can be recovered from as-prepared ion-switchable CMCS gels by 0.1 M hydrochloric acid or acetic acid without defects. Consequently, the proposed method may offer an available scheme for a large-scale preparation of API analogs.

Study on Anti-inflammatory Mechanism of Blueberry based on Network Pharmacology and Molecular Docking Technology.

The Batman-TCM research platform based on network pharmacology was used to predict the reverse targets of 11 active components of blueberry. The anti-inflammatory target genes of these components were extracted by comparing them with the anti-inflammatory drug target genes in the GeneCards database. GO enrichment and KEGG pathway, as well as protein interaction analysis of these anti-inflammatory target genes, were carried out using the String database. The antiinflammatory component-target-action pathway map of blueberry was constructed using the Cytoscape software. The molecular docking between seven components and two targets was validated using the Autodock-vina program. The results showed that 7 components had anti-inflammatory activity and acted on 84 anti-inflammatory targets. KEGG and GO analysis showed that the main active components of blueberry could inhibit inflammation by inhibiting the production of inflammatory factors and enhancing immunity. Network analysis revealed that the main anti-inflammatory targets of blueberry active components were TNF, ESR1, AGTR1, and IGF1. Based on molecular docking analysis, the main components of blueberry integrate with 2 important targets in inflammatory networks. Collectively, we characterized the anti-inflammatory effect of blueberry by multi-component, multi-target, and multi-pathway. The molecular mechanism of the multi-target effect of blueberry was preliminarily expounded, thereby providing a scientific basis for exploring the material basis and mechanism of the anti- inflammatory action of blueberry. BACKGROUND: Non-steroidal anti-inflammatory drugs, such as aspirin, have beneficial effects in the treatment of inflammation but they often have undesired side effects. In contrast, various natural remedies, with their unique natural, safe and effective ingredients, have achieved good effects in the treatment of inflammation and become widely used for anti-inflammatory medication. OBJECTIVE: To provide scientific basis for exploring the material basis and mechanism of antiinflammatory action of blueberry. METHODS: The anti-inflammatory target genes of these components were extracted by comparing them with the anti-inflammatory drug target genes in the GeneCards database. GO enrichment and KEGG pathway, as well as protein interaction analysis of these anti-inflammatory target genes, were carried out by using the String database. The anti-inflammatory component-target-action pathway map of blueberry was constructed using the Cytoscape software. The molecular docking between seven components and two targets was validated using the Autodock-vina program. The results showed that 7 components had anti-inflammatory activity and acted on 84 anti-inflammatory targets. RESULTS: 7 components had anti-inflammatory activity and acted on 84 anti-inflammatory targets. KEGG and GO analysis showed that the main active components of blueberry could inhibit inflammation by inhibiting the production of inflammatory factors and enhancing immunity. Network analysis revealed that the main anti-inflammatory targets of blueberry active components were TNF, ESR1, AGTR1 and IGF1. Based on molecular docking analysis, the main components of blueberry integrate with 2 important targets in inflammatory networks. CONCLUSION: The molecular mechanism of the multi-target effect of blueberry was preliminarily expounded, thereby providing a scientific basis for exploring the material basis and mechanism of antiinflammatory action of blueberry.

Microbial activity along the depth of biofilm in the simultaneous partial nitrification, anammox and denitrification (SNAD) system.

Simultaneous partial nitrification, anammox and denitrification (SNAD) is a sustainable and cost-effective technology for nitrogen removal from low-strength wastewater. However, knowledge of the biofilm microenvironment of the SNAD system is currently unsatisfactory. The purpose of this study was to evaluate organic carbon effects on the microenvironment and microbial growth in the SNAD biofilm system. Microelectrodes were used to investigate microbial activity in-depth within biofilms. ORP distribution of the SNAD system was positively related to anammox activity(R2 = 0.9), and had some influence on microbial community structure. The synergistic effect of anammox bacteria and denitrifiers could be achieved when the abundance ratio of anammox bacteria to denitrifying bacteria is greater than 1.2.

Network pharmacology prediction and molecular docking-based strategy to explore the pharmacodynamic substances and mechanism of "Mung Bean" against bacterial infection.

OBJECTIVE: The network pharmacology approach combined the technologies of molecular docking and in vitro bacteriostatic validation to explore the active compounds, core targets, and mechanism of Mung Bean against bacterial infection. METHODS: A Mung Bean target and anti-bacterial infection-related gene set was established using TCMSP and GeneCards databases. Gene ontology (GO), Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis and protein-protein interaction network were performed using DAVID and STRING database. The combination of core targets and active compounds was predicted by molecular docking. The bacteriostatic experiment in vitro was performed to verify the antibacterial activity of the active compounds. RESULT: 32 potential targets and 5 active compounds of Mung Bean against bacterial infection were obtained by bioinformatics analysis. SRC, EGFR, and MAPK8 might be the candidate targets of Mung Bean. There were 137 GO items (p < 0.05) and 60 signaling pathways (p < 0.05) in GO and KEGG enrichment analysis. The PI3K-AKT pathway, TNF signaling pathway, MAPK signaling pathway might play a significant role in Mung Bean against bacterial infection. Molecular docking results showed that sitosterol and vitamin-e had a high binding affinity with the core targets, which might be the key compounds of Mung bean. In vitro bacteriostatic experimental verified that vitamin-e had a significant bacteriostatic effect. CONCLUSION: Sitosterol and vitamin-E in Mung bean might act on MAPK1, regulate inflammation and immune response to play a role in anti-bacterial infection.

Characterization of the first chloroplast genome of Euchresta tubulosa Dunn and its phylogenetic analysis.

Euchresta tubulosa Dunn not only is a national second-level protected wild plant in China, but also has a long history as a source plant in traditional Chinese medicine. The chloroplast (cp) genome of E. tubulosa was 154,102 bp, consisting of a large single-copy region (LSC: 92,877 bp), a small single-copy region (SSC: 36,645 bp), and a pair of inverted repeat regions (IRb and Ira: 12,290 bp, respectively). These sequences encoded 123 genes, including 78 protein-coding genes, 37 tRNA genes, and 8 rRNA genes. The phylogenetic analysis showed that E. tubulosa is close to Lupinus species.

Theoretical investigation on the reaction of adhesion unit dopa in mussel with electrolyzing seawater.

Adhesive proteins secreted by the marine mussel could bind strongly to all kinds of surfaces, for instance, ship hulls and petroleum pipelines. Studies indicated that there was an unusual amino acid 3,4-dihydroxy-l-phenylanine (dopa), which was the crucial super adhesive unit in the proteins. The technology of electrolyzing seawater was employed to generate HOCl solution to hinder the adhesion. However, the detailed anti-fouling mechanism of HOCl solution remained unknown to be fully explained. Herein, we theoretically reported a study of single molecular (dopa) reaction under the HOCl solution environment, which would be helpful to reveal the anti-fouling mechanism through electrolyzing seawater. By using the density functional theory (DFT) quantum mechanics procedure, we theoretically studied the reaction mechanism of the adhesive unit dopa in mussel with electrolyzing seawater. Two possible pathways (1 and 2) were obtained (Fig. 6). The transition state for each pathway was determined, the intrinsic reaction coordinate (IRC) was analyzed and the mechanism had been confirmed. The calculations indicated dopa tended to have electrophonic attacking substitution reaction to generate 3-chlorine-4,5-dihydroxyphenylalanine (dopa-Cl) with different pathways, which hindered the formulation of conjuncted dopa-dopa and thus the stickiness among mussel adhesive proteins reduced. The transition states computation showed that pathway (1) had one transition state (TS1-1) with an activation energy of 102.22 kJ mol(-1), while pathway (2) had two transition states (TS2-1, TS2-2) with activation energies of 191.98 kJ mol(-1) and 42.00 kJ mol(-1) respectively and one intermediate (IM2-1). Rate constant value of pathway (1) was much bigger than that of pathway (2) regardless of high or low temperature, which meant that in the reaction process, pathway (1) was the favorable reaction step; but as the temperature rose, the competitiveness of pathway (2) gradually increased. After the theoretical calculation, we found that it was Cl(+) played an important and direct role in the dopa's modification.