Forage cactus as an additive in corn without the cob silages of feedlot sheep diets.

This study aimed to assess the impact of adding forage cactus as an additive to the production of corn silage without the cob on the performance of feedlot sheep and subsequent silage losses. The experimental design was completely randomized, consisting of three treatments: corn silage without cob; 0% = 100% corn plant without the cob; 10% = 90% corn plant without cob + 10% forage cactus; 20% = 80% corn plant without cob + 20% forage cactus. Significant effects were observed for dry matter intake (P = 0.0201), organic matter (P = 0.0152), ether extract (P = 0.0001), non-fiber carbohydrates (P = 0.0007). Notably, nutrient digestibility showed significant differences in organic matter (P = 0.0187), ether extract (P = 0.0095), neutral detergent fiber (P = 0.0005), non-fiber carbohydrates (P = 0.0001), and metabolizable energy (P = 0.0001). Performance variables, including total weight gain (P = 0.0148), average daily weight gain (P = 0.0148), feeding efficiency, and rumination efficiency of dry matter (P = 0.0113), also exhibited significant effects. Consequently, it is recommended to include 20% forage cactus in corn silage, which, based on natural matter, helps meet animals' water needs through feed. This inclusion is especially vital in semi-arid regions and aids in reducing silage losses during post-opening silo disposal.

Unveiling chemical responses in the kombucha-based fermentation of black tea, banana flower, and grape juice: LC-ESIMS, GNPS, MS-DIAL, and MS-FINDER-assisted chemical characterization.

The lack of studies evaluating the chemical responses of kombucha microorganisms when exposed to plants is notable in the literature. Therefore, this work investigates the chemical behaviour of 7-, 14- and 21 day-fermentation of kombucha derived from three extracts obtained from banana inflorescence, black tea, and grape juice. After the acquisition of UPLC-ESI-MS data, GNPS molecular networking, MS-Dial, and MS-Finder were used to chemically characterize the samples. The microbial chemical responses were enzymatic hydrolysis, oxidation, and biosynthesis. The biosynthesis was different among the kombucha samples. In fermented black tea, gallic and dihydrosinapic acids were found as hydrolysis products alongside a sugar-derived product namely 7-(α-D-glucopyranosyloxy)-2,3,4,5,6-pentahydroxyheptanoic acid. The sphingolipids, safingol and cedefingol alongside capryloyl glycine and palmitoyl proline were identified. In fermented grapes, sugar degradation and chemical transformation products were detected together with three cell membrane hopanoids characterized as hydroxybacteriohopanetetrol cyclitol ether, (Δ6 or Δ11)-hydroxybacteriohopanetetrol cyclitol ether, and methyl (Δ6 or Δ11)-hydroxybacteriohopanetetrol cyclitol. The fermented banana blossom showed the presence of methyl (Δ6 or Δ11)-hydroxybacteriohopanetetrol cyclitol together with sphingofungin B, sphinganine and other fatty acid derivatives. Parts of these samples were tested for their inhibition against α-glucosidase and their antioxidant effects. Except for the 14-day fermented extracts, other black tea extracts showed significant inhibition of α-glucosidase ranging from 42.5 to 42.8%. A 14-day fermented extract of the banana blossom infusion showed an inhibition of 29.1%, while grape samples were less active than acarbose. The 21-day fermented black tea extract showed moderate antioxidant properties on a DPPH-based model with an EC50 of 5.29 ± 0.10 µg mL-1, while the other extracts were weakly active (EC50 between 80.76 and 168.12 µg mL-1).

[A new benzopyran glycoside from Gentiana macrophylla].

Thirteen compounds were isolated and identified from 70% ethanol extract of the roots of Gentiana macrophylla by multi-chromatographic methods, including microporous resin, silica gel, and C_(18) reversed-phase column chromatography, as well as HPLC as follows: macrophylloside G(1), macrophylloside D(2), 5-formyl-2,3-dihydroisocoumarin(3),(+)-medicarpin(4),(+)-syringaresinol(5), liquiritigenin(6),(3R)-sativanone(7),(3R)-3'-O-methylviolanone(8), 4,2',4'-trihydroxychalcone(9), latifolin(10), gentioxepine(11), 6α-hydroxycyclonerolidol(12), and ethyl linoleate(13). Compound 1 was a new benzopyran glycoside. Compounds 4, 6-10, 12, and 13 were isolated for the first time from Gentiana plants. Compounds 1 and 2 showed promising hepatoprotective activity against D-GalN-induced AML12 cell damage at the concentration of 10 µmol·L~(-1), and compound 2 exhibited more significant activity than silybin at the same concentration.

Bio-based epoxidized soybean oil branched cardanol ethers as compatibilizers of polybutylene succinate (PBS)/polyglycolic acid (PGA) blends.

Blending poly(butylene succinate) (PBS) with another biodegradable polymer, polyglycolic acid (PGA), has been demonstrated to improve the barrier performance of PBS. However, blending these two polymers poses a challenge because of their incompatibility and large difference of their melting temperatures. In this study, we synthesized epoxidized soybean oil branched cardanol ether (ESOn-ECD), a bio-based and environmentally friendly compatibilizer, and used it to enhance the compatibility of PBS/PGA blends. It was demonstrated that the terminal carboxyl/hydroxyl groups of PBS and PGA can react with ESOn-ECD in situ, leading to branching and chain extension of PBS and PGA. The addition of ESO3-ECD to the blend considerably diminished the dispersed phase of PGA. Specifically, in comparison to the PBS/PGA blend without a compatibilizer, the diameter of the PGA phase decreased from 2.04 µm to 0.45 µm after the addition of 0.7 phr of ESO3-ECD, and the boundary between the two phases became difficult to distinguish. Additionally, the mechanical properties of the blends were improved after addition of ESO3-ECD. This research expands the potential applications of these materials and promotes the use of bio-based components in blend formulations.

Acetylenic spiroketal enol ethers from Artemisia rupestris and their synergistic antibacterial effects on methicillin-resistant Staphylococcus aureus.

Synergistic bioassay-guided isolation of the extracts of Artemisia rupestris L, which belongs to the family Asteraceae, afforded two acetylenic spiroketal enol ethers, namely rupesdiynes A (1) and B (2). Their structures were determined based on spectroscopic analysis and experimental and calculated ECD investigations. The two compounds exhibited synergistic activity and were able to reduce the minimum inhibitory concentration (MIC) of oxacillin four-fold, with a fractional inhibitory concentration index (FICI) of 0.5 in combination with oxacillin against the oxacillin-resistant EMRSA-16. Biofilm formation inhibitory and Ethidium bromide (EtBr) efflux assay were further employed to verify the possible mechanism of the synergistic antibacterial effect. Additionally, molecular docking studies were conducted to investigate the binding affinities of the two compounds with penicillin-binding protein 2a (PBP2a) of EMRSA-16. Taken together, rupesdiynes A (1) and rupesdiyne B (2) showed moderate synergistic activity against EMRSA-16 with oxacillin via inhibiting biofilm formation and efflux pump activity, respectively.

Protein S-palmitoylation is markedly inhibited by 4″-alkyl ether lipophilic derivatives of EGCG, the major green tea polyphenol: In vitro and in silico studies.

S-palmitoylation is a dynamic lipid-based protein post-translational modification facilitated by a family of protein acyltransferases (PATs) commonly known as DHHC-PATs or DHHCs. It is the only lipid modification that is reversible, and this very fact uniquely qualifies it for therapeutic interventions through the development of DHHC inhibitors. Herein, we report that 4″-alkyl ether lipophilic derivatives of EGCG can effectively inhibit protein S-palmitoylation in vitro. With the help of metabolic labeling followed by copper(I)-catalyzed azide-alkyne cycloaddition Click reaction, we demonstrate that 4″-C14 EGCG and 4″-C16 EGCG markedly inhibited S-palmitoylation in various mammalian cells including HEK 293T, HeLa, and MCF-7 using both in gel fluorescence as well as confocal microscopy. Further, these EGCG derivatives were able to attenuate the S-palmitoylation to the basal level in DHHC3-overexpressed cells, suggesting that they are plausibly targeting DHHCs. Confocal microscopy data qualitatively reflected spatial and temporal distribution of S-palmitoylated proteins in different sub-cellular compartments and the inhibitory effects of 4″-C14 EGCG and 4″-C16 EGCG were clearly observed in the native cellular environment. Our findings were further substantiated by in silico analysis which revealed promising binding affinity and interactions of 4″-C14 EGCG and 4″-C16 EGCG with key amino acid residues present in the hydrophobic cleft of the DHHC20 enzyme. We also demonstrated the successful inhibition of S-palmitoylation of GAPDH by 4″-C16 EGCG. Taken together, our in vitro and in silico data strongly suggest that 4″-C14 EGCG and 4″-C16 EGCG can act as potent inhibitors for S-palmitoylation and can be employed as a complementary tool to investigate S-palmitoylation.

Nutrient intake, digestibility, and utilization in goats fed graded levels of hempseed cake finisher diets.

Globally, the price of soybean meal, the most common proteinaceous ingredient in livestock diets, has become highly expensive prompting a search for alternative ingredients. Hemp seed cake is a promising alternative but could be limited by its high neutral detergent fiber and ether extract contents which impede nutrient intake and digestibility. However, some ruminant species such as goats have superior ability to digest high fiber and ether extract diets. Thus, the current research evaluated nutrient intake and digestibility, rumen fermentation, and microbial protein synthesis of goats fed hempseed cake as a substitute for soybean meal in finisher diets. A total of 25 Kalahari Red castrates (27 ± 3 kg, 4-5 months old) were assigned to five dietary treatments (5 goats/ diet) in a completely randomized design. A maize-lucerne-based finishing diet was formulated with hempseed cake substituting soybean meal as the primary protein ingredient at 0, 25, 50, 75, or 100 g/kg dry matter. Ether extract intake exhibited a positive linear trend (P ≤ 0.05) while crude protein intake and microbial nitrogen supply exhibited a negative linear trend (P ≤ 0.05) with dietary inclusion of hempseed cake. However, feeding hempseed cake did not influence (P > 0.05) apparent nutrient digestibility, rumen fermentation parameters and nitrogen use efficiency. In conclusion, the substitution of soybean meal for hempseed cake decreased crude protein intake and microbial nitrogen supply in goat finisher diets without compromising nutrient digestibility and nitrogen use efficiency. The study recommends partial or full replacement of soybean meal with hempseed cake in goat finisher diets.

The impact of PEEK pretreatment using H2SO4, riboflavin, and aluminum trioxide on the extrusion bond strength to canal dentin luted with Polymethyl methacrylate and resin-based composite cement.

OBJECTIVE: To evaluate the effects of various surface pretreatment methods, including H2SO4, Riboflavin, and Al2O3, as well as different luting cement types, namely Methyl Methacrylate based Cement (MMBC) and composite-based cement (CBC), on the extrusion bond strength (EBS) of poly-ether-ether-ketone (PEEK) posts bonded to canal dentin. MATERIALS AND METHODS: This study involved 120 single-rooted human premolar teeth that underwent endodontic treatment. Following root canal preparation, PEEK posts were fabricated from PEEK blanks using a CAD-CAM system, resulting in a total of 120 posts. The posts were randomly assigned to one of four groups based on their post-surface conditioning: Group A H2SO4, Group B RF, Group C Al2O3, and Group D (NC), each consisting of 30 posts. Within each group, there were two subgroups based on the type of luting cement used for bonding. Subgroups A1, B1, C1, and D1 (n=15 each) utilized CBC, while Subgroups A2, B2, C2, and D2 (n=15 each) used MMBC.The bond strength between the PEEK posts and root dentin was assessed using a universal testing machine, and the failure modes were examined under a stereomicroscope. Statistical analysis, including one-way analysis of variance (ANOVA) and Tukey's Post Hoc test with a significance level of p=0.05, was performed to analyze the data and evaluate the effects of surface treatment and luting cement type on the bond strength. RESULTS: Group B2, which underwent RF conditioning followed by Super-Bond C&B cement application, exhibited the highest bond strength scores at the coronal section (9.57±0.67 MPa). On the other hand, Group D1, which had no conditioning (NC) and used Panavia® V5 cement, showed the lowest EBS at the apical third (2.39±0.72 MPa). The overall results indicate that the different conditioning regimens and luting cement types did not significantly influence the bond strength of PEEK posts to root dentin (p>0.05). CONCLUSIONS: Riboflavin activated by photodynamic therapy (PDT) and H2SO4 can be effective surface conditioners for PEEK posts. These treatments have shown potential for enhancing the bond strength between PEEK and resin cement. Additionally, the study revealed that MMA-based cement outperformed composite-based cement in terms of bond integrity with PEEK posts.

Effects of dietary supplementation of peanut skins (Arachis hypogaea) on performance, digestibility, and rumen fermentation of cattle: a meta-analysis.

This study aimed to estimate the magnitude of the effects of dietary inclusion of peanut skins (PS) byproduct (Arachis hypogea L.) on intake, total-tract digestibility, and rumen fermentation of cattle via meta-analysis. Data were collected following the PRISMA methodology. Nine manuscripts and a graduate thesis met the inclusion criteria from 1983 to 2010. The effect size was estimated by calculating the weighted raw mean differences (RMD) between PS vs. control diets. The RMD was compared with a robust variance estimation method followed by a meta-regression and a dose-response analysis fitting the diet characteristics like crude protein content (CP), NDF content, ether extract content (EE), tannin content, and PS level in diet (0 to 40%) as covariates. Dietary PS decreased (P < 0.01) total-tract CP digestibility (52.0 vs. 64.3%), final body weight (371.5 vs. 397.9 kg), and average daily gain (1.14 vs. 1.44 kg/day) among treatment comparisons. Likewise, PS decreased total VFA (92.6 vs. 107.6 mmol/L) and NH3-N (8.22 vs. 12.1 mg/dL), but no effects were observed on rumen pH (6.47 vs. 6.14) and VFA molar proportions. Despite the between-cluster variance, dietary PS increased the ether extract digestibility (77.5 vs. 70.2%) among treatment comparisons. The subset and dose-response analysis revealed that PS should not exceed 8% (DM basis) in the diet to prevent negative effects on CP digestibility and animal performance. In conclusion, the results of this meta-analysis do not support the dietary inclusion of PS in cattle diets beyond 8%.

Novel Cytotoxic Sesquiterpene Coumarin Ethers and Sulfur-Containing Compounds from the Roots of Ferula turcica.

Six new sesquiterpene coumarin ethers, namely turcicanol A (1), turcicanol A acetate (2), turcicanol B (3), turcica ketone (4), 11'-dehydrokaratavicinol (5), and galbanaldehyde (6), and one new sulfur-containing compound, namely turcicasulphide (7), along with thirty-two known secondary metabolites were isolated from the root of the endemic species Ferula turcica Akalin, Miski, & Tuncay through a bioassay-guided isolation approach. The structures of the new compounds were elucidated by spectroscopic analysis and comparison with the literature. Cell growth inhibition of colon cancer cell lines (COLO205 and HCT116) and kidney cancer cell lines (UO31 and A498) was used to guide isolation. Seventeen of the compounds showed significant activity against the cell lines.

Vapor-phase biodegradation and natural attenuation of petroleum VOCs in the unsaturated zone: A microcosm study.

Traditional natural attenuation studies focus on aqueous process in the saturated zone while vapor-phase biodegradation and natural attenuation in the unsaturated zone received much less attention. This study used microcosm experiments to explore the vapor-phase biodegradation and natural attenuation of 23 petroleum VOCs in the unsaturated zone including 7 monoaromatic hydrocarbons, 6 n-alkanes, 4 cycloalkanes, 3 alkylcycloalkanes and 3 fuel ethers. We found that monoaromatic hydrocarbon vapors were easily attenuated with significantly high first-order attenuation rates (9.48 d-1-43.20 d-1) in live yellow earth, of which toluene and benzene had the highest rates (43.20 d-1 and 28.32 d-1, respectively). The 13 aliphatic hydrocarbons and 3 fuel ethers all have relatively low attenuation rates (<0.54 d-1) in live soil and negligible biodegradation contribution. We explored the effects of soil types (black soil, yellow earth, lateritic red earth and quartz sand), soil moisture (2, 5, 10, and 17 wt%) contents and temperatures (4, 15, 25, 35 and 45 °C) on the vapor attenuation. Results showed that increasing soil organic matter (SOM) content, silt content, porosity and soil microorganism numbers enhanced contaminant attenuation and remediation efficiency. Increasing moisture content reduced the apparent first-order biodegradation rates of monoaromatic hydrocarbon vapors. The vapor-phase biodegradation had optimal temperature (∼25 °C in yellow earth) and increasing or decreasing temperature slowed down biodegradation rate. Overall, this study enhanced our understanding of vapor-phase biodegradation and natural attenuation of petroleum VOCs in the unsaturated zone, which is critical for the long-term management and remediation of petroleum contaminated site.

Solvent-like bis (2-chloro-1-methylethyl) ether occurrence in drinking water: Multidimensional risk assessment integrated health and aesthetic aspects.

Bis (2-chloro-1-methylethyl) ether (DCIP), one U.S. Environmental Protection Agency priority pollutant, could pose health and/or odor risk in water environment. In this study, odor characteristics, occurrence and source of DCIP in drinking waters of China were investigated based on sensory analysis and a nation-wide investigation covering 140 drinking water treatment plants. Then multi-risk integrated health and aesthetic aspects through oral and inhalation (showering) exposure by drinking water were first estimated. Sensory evaluation showed DCIP exhibited "solvent-like" odor with thresholds of 34.8 ng/L in air and 142.0 ng/L in water. DCIP was detected at comparable concentrations in raw and finished waters (<1280 ng/L) and was by-product from industrial production of epichlorohydrin/propylene oxide. Lifetime Average Daily Dose through oral exposure was 0-36.65 ng/day/kg, corresponding to odor activity values of 0-8.4 and hazard quotients of far < 1, indicating drinking tap water might cause odor issues rather than significant health hazard. The proportion of sensitive population to DCIP's odor was 6.1%. In contrast, residents rarely detect DCIP's odor by inhalation. The presence in drinking water as industrial by-product, poor removal using conventional water treatment and potential to be T&O issues, indicates urgent demand for pollutant source control to protect DCIP from entering source waters.

Bio-guided isolation of potential anti-inflammatory constituents of some endophytes isolated from the leaves of ground cherry (Physalis pruinosa L.) via ex-vivo and in-silico studies.

BACKGROUND: Due to the extensive potential of previously studied endophytes in addition to plants belonging to genus Physalis as a source of anti-inflammatory constituents, the present study aimed at isolation for the first time some endophytic fungi from the medicinal plant Physalis pruinosa. METHODS: The endophytic fungi were isolated from the fresh leaves of P. pruinosa then purified and identified by both morphological and molecular methods. Comparative evaluation of the cytotoxic and ex vivo anti-inflammatory activity in addition to gene expression of the three pro-inflammatory indicators (TNF-α, IL-1ß and INF-γ) was performed in WBCs treated with lipopolysaccharide (LPS) for the identified endophytes, isolated compounds and the standard anti-inflammatory drug (piroxicam). For prediction of the binding mode of the top-scoring constituents-targets complexes, the Schrödinger Maestro 11.8 package (LLC, New York, NY) was employed in the docking study. RESULTS: A total of 50 endophytic fungal isolates were separated from P. pruinosa leaves. Selection of six representative isolates was performed for further bioactivity screening based on their morphological characters, which were then identified as Stemphylium simmonsii MN401378, Stemphylium sp. MT084051, Alternaria infectoria MT573465, Alternaria alternata MZ066724, Alternaria alternata MN615420 and Fusarium equiseti MK968015. It could be observed that A. alternata MN615420 extract was the most potent anti-inflammatory candidate with a significant downregulation of TNF-α. Moreover, six secondary metabolites, alternariol monomethyl ether (1), 3'-hydroxyalternariol monomethyl ether (2), alternariol (3), α-acetylorcinol (4), tenuazonic acid (5) and allo-tenuazonic acid (6) were isolated from the most potent candidate (A. alternata MN615420). Among the tested isolated compounds, 3'-hydroxyalternariol monomethyl ether showed the highest anti-inflammatory potential with the most considerable reductions in the level of INF-γ and IL-1ß. Meanwhile, alternariol monomethyl ether was the most potent TNF-α inhibitor. The energy values for the protein (IL-1ß, TNF-α and INF-γ)-ligand interaction for the best conformation of the isolated compounds were estimated using molecular docking analysis. CONCLUSIONS: The results obtained suggested alternariol derivatives may serve as naturally occurring potent anti-inflammatory candidates. This study opens new avenues for the design and development of innovative anti-inflammatory drugs that specifically target INF-γ, IL-1ß and INF-γ.

[Content analysis and quality evaluation of main active components and mineral elements of Cynomorium songaricum in different habitats].

To clarify the content characteristics of the main active components and mineral elements of Cynomorium songaricum under different habitat conditions, and further explore the relationship between the quality of C. songaricum and habitats, this study took C. songaricum from 25 different habitats in China as the research object, and measured the contents of 8 main active components and 12 mineral elements separately. Diversity analysis, correlation analysis, principal component analysis and cluster analysis were carried out. The results showed that the genetic diversity of total flavonoids, ursolic acid, ether extract, potassium(K), phosphorus(P) and zinc(Zn) in C. songaricum was high. The coefficient of variation of crude polysaccharide, ether extract, gallic acid, protocatechuic aldehyde, catechin, epicatechin, calcium(Ca), sodium(Na), magnesium(Mg), sulfur(S), iron(Fe), manganese(Mn), selenium(Se) and nickel(Ni) were all over 36%, indicating that the quality of C. songaricum was significantly affected by habitats. There were strong synergistic and weak antagonistic effects among the contents of the 8 active components, and complex antagonistic and synergistic effects among the contents of the 12 mineral elements. Principal component analysis revealed that crude polysaccharide, ursolic acid, catechin, epicatechin and total flavonoids could be used as the characteristic components to evaluate the quality of C. songaricum, and Na, copper(Cu), Mn and Ni were the characteristic elements to evaluate the quality of C. songaricum. In cluster ana-lysis, the second group with the main active components as cluster center had better quality in terms of the content of active substances, and the second group with the mineral elements as cluster center had higher utilization potential in the exploitation of mineral elements. This study could provide a basis for resource evaluation and breeding of excellent varieties of C. songaricum in different habitats, and provide a reference for cultivation and identification of C. songaricum.

Genetic identification of the original plant species for Mentha Herb listed in the Japanese Pharmacopoeia and analyses of their essential oil composition.

Mentha arvensis Linné var. piperascens Malinvaud is an original plant species for "Mentha Herb (Hakka, ハッカ)" and "Mentha Oil (Hakka-yu, ハッカ)" listed in the Japanese Pharmacopoeia, whereas Mentha canadensis L. is that of "Mint oil, partly dementholised" listed in the European Pharmacopoeia. Although these two species are thought to be taxonomically identical, there are no data on whether the source plants of the Mentha Herb products distributed in the Japanese market are actually M. canadensis L. This is an important issue for international harmonization of the Japanese Pharmacopoeia and European Pharmacopoeia. In this study, 43 Mentha Herb products collected from the Japanese market and two plant samples of the original species of Japanese Mentha Herb harvested in China were identified by sequence analyses of the rpl16 regions in the chloroplast DNA, and the composition of their ether extracts was analyzed by GC-MS. Almost all samples were identified as M. canadensis L., and the main component of their ether extracts was menthol, although there were variations in their composition. However, there were some samples thought to be derived from other Mentha species, even though their main component was menthol. For quality control of Mentha Herb, it is important to be sure of not only the original plant species but also the composition of the essential oil and amount of menthol as the characteristic compound.

Dietary Supplementation of Methyl Cedryl Ether Ameliorates Adiposity in High-Fat Diet-Fed Mice.

Methyl cedryl ether (MCE) is a derivative of cedrol and is widely used as a fragrance compound. The aim of this study was to evaluate the preventative effects of MCE on obesity and related metabolic syndromes and to delineate the mechanisms from the perspective of gut microbiota and white adipose tissues (WAT) transcriptomic profiles. Five-week-old male C57BL/6J mice were randomly assigned into 3 groups and fed with chow diet, high-fat diet (HFD), or HFD supplemented with 0.2% (w/w) MCE for 13 weeks. We found that MCE significantly reduced body weight, inhibited adipocyte hypertrophy, and ameliorated hepatic steatosis under HFD conditions. MCE dietary supplementation downregulated the expression of adipogenesis genes (FAS and C/EBPα) and upregulated the mRNA levels of thermogenesis genes (PGC-1α, PRDM16, UCP1, Cidea, Cytc, and COX4) in epididymal WAT. 16S rRNA sequencing revealed that MCE improved gut microbiota dysbiosis in HFD-fed mice, as manifested by the alteration of strains associated with obesity. Further transcriptome analysis of WAT indicated that MCE dramatically changed the gene expression profiles. Our results demonstrate the anti-obesity effect of MCE under HFD conditions, highlighting the nutraceutical potential of MCE for preventing obesity.

Synthesis and biological activities of novel chalcone derivatives containing pyrazole oxime ethers.

A series of novel chalcone derivatives containing pyrazole oxime ethers were designed and synthesized. The structures of all the target compounds were determined by NMR and HRMS. The structure of H5 was further confirmed via single-crystal X-ray diffraction analysis. The results of biological activity test showed that some of the target compounds exhibited significant antiviral and antibacterial activities. The test results of EC50 value against tobacco mosaic virus showed that H9 had the best curative and protective effect, and the EC50 value of curative activity of H9 was 166.9 µg/mL, which was superior to ningnanmycin (NNM) 280.4 µg/mL, the EC50 value of protective activity of H9 was 126.5 µg/mL, which was superior to ningnanmycin 227.7 µg/mL. Microscale thermophoresis (MST) experiments demonstrated that H9 (Kd = 0.0096 ± 0.0045 µmol/L) exhibited a strong binding ability with tobacco mosaic virus capsid protein (TMV-CP), which was far superior to ningnanmycin (Kd = 1.2987 ± 0.4577 µmol/L). In addition, molecular docking results showed that the affinity of H9 to TMV protein was significantly higher than ningnanmycin. The results of against bacterial activity showed that H17 has a good inhibiting effect against Xanthomonas oryzae pv. oryzae (Xoo), the EC50 value of H17 was 33.0 µg/mL, which was superior to the commercial drugs thiodiazole copper (68.1 µg/mL) and bismerthiazol (81.6 µg/mL), and the antibacterial activity of H17 was verified by scanning electron microscopy (SEM).

Influence of thermal air oxidation on the chemical composition and uranium binding property of intrinsic dissolved organic matter from biochar.

In this work, uranium (U(VI)) binding characteristics of the intrinsic dissolved organic matters (DOM) from the biochars prepared under thermal air oxidation (TAO) and non-TAO conditions were studied using synchronous fluorescence spectra (SFS) and Fourier transform infrared (FTIR) in conjunction with the general two-dimensional correlation spectroscopy (2D-COS), heterospectral 2D-COS and moving-window (MW) 2D-COS. The chemical compositions of the intrinsic DOMs from biochars with/without TAO were investigated by Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS). Results showed that the preferential binding of U(VI) to functional groups followed the order: 937 (carboxyl γC-OH), 981 (carboxyl γC-OH), 1511 (aromatic vC = C), 1108 (esters or ethers vC-O), 1282 (esters or carboxyl vC-O), 1698 (saturated carboxylic acid or ketone vC = O) cm-1 for biochar DOM after TAO (OB600), and 937 (carboxyl γC-OH), 1484 (lipids δC-H or phenolic vC-O), 1201 (esters or carboxyl vC-O), 1112 (esters or ethers vC-O), 1706 (saturated aldehyde, carboxylic acid or ketone vC = O), 1060 (phenolic, esters or ethers vC-O), 1014 (phenolic, esters or ethers vC-O) cm-1 for the pristine biochar (B600). Fulvic-like substances at 375 nm in the biochar DOM showed a preferential binding with U(VI) after TAO, while humic-like substances played a more critical role in the U(VI) complexation with biochar DOM obtained from non-TAO condition. The results also indicated that TAO increased the content of fluorescent DOM and the chemical stability of DOM-U(VI) complexes. The FT-ICR MS results showed an increase in the relative abundance of protein-like, carbohydrates-like, tannins-like, unsaturated hydrocarbons, and condensed aromatic structure and a decrease in the relative abundance of lipid-like and lignin-like after TAO. Consequently, although biochar after TAO had a much poorer content of intrinsic DOM, its intrinsic DOM showed a much higher capacity in U(VI) precipitation. Therefore, the TAO substantially changed the chemical composition, binding property and environmental behavior of intrinsic DOM from biochar.

In vitro and in vivo anthelmintic and chemical studies of Cyperus rotundus L. extracts.

BACKGROUND: Trichinellosis, a zoonosis caused by the genus Trichinella, is a widespread foodborne disease. Albendazole, one of the benzimidazole derivatives, is used for treating human trichinellosis, but with limited efficacy in killing the encysted larvae and numerous adverse effects. Cyperus rotundus L. is a herbal plant with a wide range of medicinal uses, including antiparasitic, and is frequently used in traditional medicine to treat various illnesses. METHODS: LC-ESI-MS was used to identify the active phytoconstituents in the methanol extract (MeOH ext.) of the aerial parts of C. rotundus and its derivate fractions ethyl acetate (EtOAc fr.), petroleum ether (pet-ether fr.), and normal butanol (n-BuOH fr.). The in vivo therapeutic effects of C. rotundus fractions of the extracts were evaluated using the fraction that showed the most promising effect after detecting their in vitro anti-Trichinella spiralis potential. RESULTS: C. rotundus extracts are rich in different phytochemicals, and the LC-ESI-MS of the 90% methanol extract identified 26 phenolic compounds classified as phenolic acids, flavonoids, and organic acids. The in vitro studies showed that C. rotundus extracts had a lethal effect on T. spiralis adults, and the LC50 were 156.12 µg/ml, 294.67 µg/ml, 82.09 µg/ml, and 73.16 µg/ml in 90% MeOH ext., EtOAc fr., pet-ether fr. and n-BuOH fr., respectively. The n-BuOH fr. was shown to have the most promising effects in the in vitro studies, which was confirmed by scanning electron microscopy. The in vivo effects of n-BuOH fr. alone and in combination with albendazole using a mouse model were evaluated by counting adults in the small intestine and larvae in the muscles, in addition to the histopathological changes in the small intestine and the muscles. In the treated groups, there was a significant decrease in the number of adults and larvae compared to the control group. Histopathologically, treated groups showed a remarkable improvement in the small intestine and muscle changes. Remarkably, maximal therapeutic effects were detected in the combination therapy compared to each monotherapy. CONCLUSION: Accordingly, C. rotundus extracts may have anti-T. spiralis potential, particularly when combined with albendazole, and they may be used as synergistic to anti-T. spiralis medication therapy.

Virtual screening of DrugBank database for hERG blockers using topological Laplacian-assisted AI models.

The human ether-a-go-go (hERG) potassium channel (Kv11.1) plays a critical role in mediating cardiac action potential. The blockade of this ion channel can potentially lead fatal disorder and/or long QT syndrome. Many drugs have been withdrawn because of their serious hERG-cardiotoxicity. It is crucial to assess the hERG blockade activity in the early stage of drug discovery. We are particularly interested in the hERG-cardiotoxicity of compounds collected in the DrugBank database considering that many DrugBank compounds have been approved for therapeutic treatments or have high potential to become drugs. Machine learning-based in silico tools offer a rapid and economical platform to virtually screen DrugBank compounds. We design accurate and robust classifiers for blockers/non-blockers and then build regressors to quantitatively analyze the binding potency of the DrugBank compounds on the hERG channel. Molecular sequences are embedded with two natural language processing (NLP) methods, namely, autoencoder and transformer. Complementary three-dimensional (3D) molecular structures are embedded with two advanced mathematical approaches, i.e., topological Laplacians and algebraic graphs. With our state-of-the-art tools, we reveal that 227 out of the 8641 DrugBank compounds are potential hERG blockers, suggesting serious drug safety problems. Our predictions provide guidance for the further experimental interrogation of DrugBank compounds' hERG-cardiotoxicity.