Search

Chickpea isoflavones have diverse pharmacological activities but with low water solubility and bioavailability. In this work, the isoflavone content in chickpeas was first increased by germination, and then the bioaccessibility and bioavailability of isoflavones in chickpea sprout extracts (CSE) were enhanced using β-cyclodextrin (β-CD) inclusion techniques. Firstly, the total content of isoflavones was increased by 182 times through sprouting, and isoflavones were presented mostly in the germ and radicle. Then, the chickpea sprout extract/β-cyclodextrin (CSE/β-CD) inclusion complex was prepared and characterized. The in vitro test showed that the cumulative release of two isoflavones, formononetin (FMN) and biochanin A (BCA), in the CSE/β-CD was significantly increased in a simulated digestive fluid. The in vivo rat pharmacokinetics demonstrated that the inclusion of FMN and BCA by β-CD effectively increased their bioavailability in rat plasma and tissues, especially in the liver. The study provides a feasible strategy for improving the bioavailability of isoflavones from chickpeas and is also beneficial to the utilization of other legume resources. [ABSTRACT FROM AUTHOR]

Alzheimer's disease (AD) is a typical progressive neurodegenerative disorder, and with multiple possible pathogenesis. Among them, coumarin derivatives could be used as potential drugs as monoamine oxidase-B (MAO-B) inhibitors. Our lab has designed and synthesized coumarin derivatives based on MAO-B. In this study, we used nuclear magnetic resonance (NMR)-based metabolomics to accelerate the pharmacodynamic evaluation of candidate drugs for coumarin derivative research and development. We detailed alterations in the metabolic profiles of nerve cells with various coumarin derivatives. In total, we identified 58 metabolites and calculated their relative concentrations in U251 cells. In the meantime, the outcomes of multivariate statistical analysis showed that when twelve coumarin compounds were treated with U251cells, the metabolic phenotypes were distinct. In the treatment of different coumarin derivatives, there several metabolic pathways changed, including aminoacyl-tRNA biosynthesis, D-glutamine and D-glutamate metabolism, glycine, serine and threonine metabolism, taurine and hypotaurine metabolism, arginine biosynthesis, alanine, aspartate and glutamate metabolism, phenylalanine, tyrosine and tryptophan biosynthesis, glutathione metabolism and valine, leucine and isoleucine biosynthesis. Our work documented how our coumarin derivatives affected the metabolic phenotype of nerve cells in vitro. We believe that these NMR-based metabolomics might accelerate the process of drug research in vitro and in vivo. [ABSTRACT FROM AUTHOR]

XYY-CP1106, a candidate compound synthesized from a hybrid of hydroxypyridinone and coumarin, has been shown to be remarkably effective in treating Alzheimer's disease. A simple, rapid and accurate high-performance liquid chromatography coupled with the triple quadrupole mass spectrometer (LC-MS/MS) method was established in this study to elucidate the pharmacokinetics of XYY-CP1106 after oral and intravenous administration in rats. XYY-CP1106 was shown to be rapidly absorbed into the blood (Tmax, 0.57–0.93 h) and then eliminated slowly (T1/2, 8.26–10.06 h). Oral bioavailability of XYY-CP1106 was (10.70 ± 1.72)%. XYY-CP1106 could pass through the blood–brain barrier with a high content of (500.52 ± 260.12) ng/g at 2 h in brain tissue. The excretion results showed that XYY-CP1106 was mainly excreted through feces, with an average total excretion rate of (31.14 ± 0.05)% in 72 h. In conclusion, the absorption, distribution and excretion of XYY-CP1106 in rats provided a theoretical basis for subsequent preclinical studies. [ABSTRACT FROM AUTHOR]

The changes in active components in mulberry leaves harvested in different months and their antioxidant activities were investigated. Ultra-high-performance liquid chromatography–tandem quadrupole time-of-flight mass spectrometry (UPLC–Q-TOF-MS) with multivariate statistical tools was used to investigate the chemical constituents in the extracts of mulberry leaves. The results indicated that mulberry leaves were rich in phenolic acids, flavonoids, organic acids, and fatty acid derivatives. In addition, 25 different compounds were identified in the different batches of mulberry leaves. The 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging activity was measured to evaluate the in vitro antioxidant activities of mulberry leaves. Among the four batches, batch A, harvested in December, exhibited the strongest DPPH radical-scavenging activity, while batch B, harvested in March, showed the weakest activity. This was related to the total phenolic content in the mulberry leaves of each batch. The optimal harvest time of mulberry leaves greatly influences the bioactivity and bioavailability of the plant. [ABSTRACT FROM AUTHOR]

The differential chemical constituents of the different Phyllanthus urinaria L. (PUL) parts were investigated by UPLC/Q-TOF MS-based metabolomics. A total of 69 compounds were tentatively identified in the whole plant extract and 35 of them were common to root, stem, leaf and fruit parts. And four compounds were selected as biomarkers for leaves, fruits, stems and roots, respectively. The four PUL parts all had good α-glucosidase inhibitory activities and the activities of fruit, root and stem extracts were about fivefold higher than the leaf part. The hierarchical cluster analysis and heat map were used to explore the relationship between the α-glucosidase inhibitory activities and chemical constituent differences of four PUL parts. [ABSTRACT FROM AUTHOR]

Paris polyphylla var. chinensis (Franch.) Hara is a perennial herb belonging to the Trilliaceae family. Ultraperformance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC/Q–TOF MS) was used to detect the composition of different fractions of Paris polyphylla var. chinensis leaves. Meanwhile, the extracts of different fractions were evaluated for their cytotoxic activities against four selected human cancer cell lines and one human normal epithelial cell line based on the MTT assay method. Multivariate statistical analysis was performed to screen differential compounds and to analyze the distributions between different fractions. Finally, more than 60 compounds were obtained and identified from the different fractions of Paris polyphylla var. chinensis leaves, and the chloroform and n−butanol extracts showed significant cytotoxic effects on these four cancer cells. Several compounds were preliminarily identified from different fractions, including 36 steroidal saponins, 11 flavonoids, 10 ceramides, 8 lipids, 6 organic acids, and 8 other compounds. Various compounds were screened out as different chemical components of different fractions, which were considered as a potential substance basis for the cytotoxicity of Paris polyphylla var. chinensis leaves. [ABSTRACT FROM AUTHOR]

A valid and reliable method based on ultra‐high‐performance liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry using electrospray ionization was established to identify chemical constituents in the ethanol extract of pigeon pea leaves. A total of 58 compounds were detected both in positive and negative modes. Among them, 42 compounds, including 16 flavones, 1 flavonol, 5 flavanones, 9 isoflavones, 1 coumarin, 1 lactone, 6 stilbenes, 2 chalcones, and 1 other compound, were unambiguously identified or tentatively assigned in view of the retention time, the molecular formula, as well as the fragmentation patterns. Moreover, eight sets of isomers were differentiated by the ion trap mass spectrometry based on the fragment ion differences or the abundance differences of the same fragment ions. The energy‐resolved mass spectrometry in light of the relative abundance of characteristic fragment ions was adopted in the study. [ABSTRACT FROM AUTHOR]

Investigations were performed on the determination of the main components in Berchemia lineata (L.) DC. (BL) and its metabolism with human liver microsomes (HLM). A total of 35 compounds were detected in BL extracts and 25 of them including 6 naphthopyrones, 10 flavonoids, 2 phenolic acids, 2 phenols, 4 fatty acids and 1 quinone were unambiguously or tentatively identified by UPLC-QTOF-MS/MS. Among them, naphthopyrones were first identified in BL extracts and labelled in chromatography. In addition, the weak inhibitory effects of BL extracts (IC50＝149.25 μg/mL) and rubrofusarin-6-O-α-L-rhamnosyl-(1-6)-O-β-D-glu-copyranside (the main component of BL extracts, M0; IC50＝82.14 μM) on CYP3A4 were also proved using testosterone as specific probe drug. The main metabolic pathway of M0 by HLM was hydroxylation in its aglycone, the metabolite was tentatively identified as 10-hydroxy-rubrofusarin-6-O-α-L-rhamnosyl-(1-6)-O-β-D-glucopyranside. Components characterisation and the metabolism with HLM could help the further development and application of BL. [ABSTRACT FROM AUTHOR]

Amide‐sulfonamides provide a potent anti‐inflammatory scaffold targeting the CXCR4 receptor. A series of novel amide‐sulfonamide derivatives were investigated for their gas‐phase fragmentation behaviors using electrospray ionization ion trap mass spectrometry and quadrupole time‐of‐flight mass spectrometry in negative ion mode. Upon collision‐induced dissociation (CID), deprotonated amide‐sulfonamides mainly underwent either an elimination of the amine to form the sulfonyl anion and amide anion or a benzoylamide derivative to provide sulfonamide anion bearing respective substituent groups. Based on the characteristic fragment ions and the deuterium–hydrogen exchange experiments, three possible fragmentation mechanisms corresponding to ion‐neutral complexes including [sulfonyl anion/amine] complex (INC‐1), [sulfonamide anion/benzoylamide derivative] complex (INC‐2) and [amide anion/sulfonamide] complex (INC‐3), respectively, were proposed. These three ion‐neutral complexes might be produced by the cleavages of S–N and C–N bond from the amide‐sulfonamides, which generated the sulfonyl anion (Route 1), sulfonamide anion (Route 2) and the amide anion (Route 3). DFT calculations suggested that Route 1, which generated the sulfonyl anion (ion c) is more favorable. In addition, the elimination of SO2 through a three‐membered‐ring transition state followed by the formation of C–N was observed for all the amide‐sulfonamides. [ABSTRACT FROM AUTHOR]

Background: Temperature is one of the main variables need to be regulated in cryogenic wind tunnel to realize the true flight Reynolds number. A new control methodology based on L1 output feedback adaptive control is deployed in the temperature control. Methods: This design is composed of three parts: linear quadratic Gaussian baseline control, L1 adaptive control and nonlinear feedforward control. A linear quadratic Gaussian controller is implemented as the baseline controller to provide the basic robustness of temperature control. A L1 output feedback adaptive controller with a modified piecewise constant adaptive law is deployed as an augmentation for the baseline controller to cancel the uncertainties within the actuator’s bandwidth. The modified adaptive law can guarantee better steady-state tracking performance compared with the standard adaptive law. A global nonlinear optimization process is carried out to obtain a suboptimal filter design for the L1 controller to maximize the performance index. The nonlinear feedforward control is to cancel the coupling effects in control of the tunnel. Results: With these design techniques, the augmented L1 adaptive controller improves the performance of the baseline controller in the presence of uncertainties of dynamics. The simulation results and analysis demonstrate the effectiveness of the proposed control architecture. Conclusion: The modification of adaptive law plus the global nonlinear optimization of the filter in the L1 adaptive control architecture helps the controller achieve good control performance and acceptable robustness for the temperature control over a wide range of operations. [ABSTRACT FROM AUTHOR]

RATIONALE Pyrrole derivatives are of considerable importance and are present in a wide range of natural products and used extensively in drug discovery. Fragmentation pathway studies play an important role in the structural identification of pyrrole derivatives. As a part of our ongoing work on heterocycles, fragmentation pathways of 2-substituted pyrrole derivatives were investigated by mass spectrometry (MS). METHODS Twelve pyrrole derivatives were synthesized and analyzed. Low-resolution fragmentation ions of all the compounds were generated by ion trap mass spectrometry (ITMSn) with an electrospray ionization (ESI) source in positive mode. Hybrid quadrupole time-of-flight mass spectrometry (QTOFMS) was used to determine the elemental compositions of the resultant product ions. RESULTS The side-chain substituents at the 2-position influence the fragmentation pathways. Typical losses of H2O, aldehydes and pyrrole moieties from the [M + H]+ ion are observed for the compounds with side chains bearing aromatic groups at the 2-position of the pyrrole. However, losses of H2O, alcohols and C3H6 are the main cleavage pathways for compounds 6 and 12 with nonphenyl-substituted side chains at the 2-position. CONCLUSIONS Typical fragmentation mechanisms of 2-substituted pyrrole derivatives are proposed and elucidated based on the observations of ITMSn and QTOFMS spectra. The results showed that the fragmentation pathways were remarkably influenced by the side-chain substituents at the 2-position of pyrrole. This investigation should have value in the structural identification of this series of molecules or compounds with similar structures. Copyright © 2013 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

Pomaces of sea buckthorn berry were usually side-products during the processing of juice. Due to a lack of an economical and effective extraction method, it was typically recognized as waste. For the purpose of resource utilization, the mechanochemical-assisted extraction (MCAE) method was applied to develop an ecofriendly extraction method and product with better pharmacology activity. The parameters were investigated through response surface methodology (RSM) design experiments. The processing conditions were optimized as follows: amount of Na2CO3 40%, ball-to-material rate 29:1 g/g, milling speed 410 rpm, milling time 24 min, extraction temperature 25 °C, extraction time 20 min and the solid-to-solution ratio 1:10 g/mL. Under these conditions, the yields of flavonoids from sea buckthorn pomaces were 26.82 ± 0.53 mg/g, which corresponds to an increase of 2 times in comparison with that extracted by the heat reflux extraction method. Meanwhile, the hepatoprotective activity of sea buckthorn pomaces extracts was studied by the liver injury induced by ip injection of tetracycline. Biochemical and histopathological studies showed that biomarkers in serum and liver of nonalcoholic fatty liver disease (NAFLD) mice were significantly ameliorated when sea buckthorn flavonoids extracted by MCAE were used. Altogether, these results demonstrate that, as a green and efficient extraction, MCAE treatment could increase the extraction yield of sea buckthorn flavonoids, meanwhile it could exhibit significant activity of improving liver function. This research provided a new way to use pomaces of sea buckthorn as a functional food. It also has great value on the comprehensive utilization of nature's resources. [ABSTRACT FROM AUTHOR]

Burdock (Arctium lappa L.) is one of the nutritional foods widely planted in many countries. Dried burdock root (BR) is available as a herbal tincture and tea in many Asian countries with good flavor and taste. In this study, the volatile components in dried BR were identified and the effects of different drying methods on the volatile components were investigated by HS-GC-MS method. A total of 49 compounds were identified. Different drying methods including hot-air drying (HD, at 50, 60, 70, and 80 °C), vacuum drying (VD, at 50, 60, 70, and 80 °C), sunlight drying (SD), natural drying (ND), and vacuum freeze drying (VFD) were evaluated by HS-GC-MS-based metabolomics method. Results showed that different drying methods produced different effects on the volatile compounds. It was observed that 2,3-pentanedione, 1-(1H-pyrrol-2-yl)-ethanone, furfural, and heptanal were detected at higher concentrations in HD 80 and VD 70. The traditional HD and SD methods produced more flavor substances than VFD. The BR treated by the VFD method could maintain the shape of the fresh BR pieces while HD50 and VD80 methods could maintain the color of fresh BR pieces. These findings could help better understand the flavor of the corresponding processed BR and provide a guide for the drying and processing of BR tea. [ABSTRACT FROM AUTHOR]

Orthosiphon stamineus Benth. (OS) is a traditional folk medicine for the treatment of kidney stones and other urinary tract diseases. In this study, a rapid and sensitive Ultra high-performance liquid chromatography (UHPLC)-MS/MS approach was established and validated for the simultaneous quantification of nine bioactive components in rat plasma. The nine components from OS extract detected in rat plasma were danshensu, protocatechuic acid, caffeic acid, rosmarinic acid, salvianolic acid A, salvianolic acid B, cichoric acid, sinensetin and eupatorin. After liquid-liquid extraction with ethyl acetate, the plasma samples were subjected to a triple quadrupole mass spectrometer employing electrospray ionization (ESI) technique and operating in multiple reaction monitoring (MRM) with both positive and negative ion modes. The standard curves showed good linear regression (r > 0.9915) over the concentration range for the nine analytes. The inter-day and intra-day precision and accuracy were found to be within 15% of the nominal concentration. The recovery and stability of nine compounds were all demonstrated to be within acceptable limits. The approach was successfully applied to investigate the pharmacokinetic analysis of the nine bioactive components after oral administration of OS extract in rats. [ABSTRACT FROM AUTHOR]

Abstract: This paper reports a new class of engineered cementitious composite (ECC) with characteristics of low drying shrinkage, tight crack opening and high tensile strain capacity. Research emphasis is placed on the influence of different cementitious matrix on drying shrinkage, tensile property and early age cracking behavior of the composites. Experimental results show that drying shrinkage of the composite is greatly reduced as using the low shrinkage cementitious material in matrix, while the composite remains strain-hardening and multiple cracking characteristics. The measured drying shrinkage strain at 28 days is only 109×10−6 to 242×10−6 for low shrinkage ECCs. For traditional ECC, the shrinkage strain at 28 days is nearly 1200×10−6. The average tensile strain capacity after 28 days curing is 2.5% of the low shrinkage ECC with tensile strength of 4–5 MPa. Further, in the strain-hardening and multiple cracking stage, cracks with much smaller width compared to the traditional ECC are formed in the low shrinkage ECC. [Copyright &y& Elsevier]

Trapa quadrispinosa , commonly known as water caltrop, has long been consumed as a food in Asian countries and its pericarp is discarded as waste after the fruit is harvested. In this study, a reliable method was established using UPLC-QTOF-MS/MS to identify the main compounds in Trapa quadrispinosa pericarps (TQP). The UPLC parameters including column, mobile phase, and temperature were optimized. The extraction parameters including solvents, temperatures and solid-to-liquid ratios were also optimized. A total of 35 compounds were tentatively assigned. The QTOF-MS/MS fragmentation pathways of these compounds were proposed. The most abundant compound (1,2,3,6-tetra-O-galloyl- β - d -glucose) was further purified by a semi-preparative HPLC and confirmed by 1H- and 13C-NMR. Hydrolyzable tannins (gallotannins and ellagitannins) consisting of almost 90% polyphenols were obtained from the TQP extracts. Three of the main hydrolyzable tannins were 1,2,3,6-tetra-O-galloyl- β - d -glucose, tri-O-galloyl-hexahydroxydiphenoyl- d -glucose, and tri-O-galloyl- d -glucose. The TQP extracts exhibited better antioxidant activity in the DPPH assay than that of the ascorbic acid standard. This study provides valuable information for the utilization of TQP as an alternative source of plant-derived antioxidants. • An UPLC-QTOF-MS/MS method for polyphenols in water caltrop pericarps was proposed. • Fragmentation pathways of polyphenols in water caltrop pericarps were studied. • Polyphenols in extracts include 13 gallotannins and 15 ellagitannins. • Trapa quadrispinosa pericarp is a promising natural antioxidants source. [ABSTRACT FROM AUTHOR]

Introduction: Objective: this study aimed to evaluate whether low-salt low-protein diet (LPD) supplemented with 10 g of inulin could lower serum toxin levels in patients with chronic kidney disease (CKD), thereby providing evidence for adjusting dietary prescriptions of inhospital patients and outpatient nutrition consultants. Methods: we randomized 54 patients with CKD into two groups. Dietary protein intake compliance was evaluated using a 3-day dietary diary and 24-h urine nitrogen levels. The primary outcomes were indoxyl sulfate (IS) and p-cresyl sulfate (PCS), and secondary outcomes included inflammation marker levels, nutritional status, and renal function. We assessed 89 patients for eligibility, and a total of 45 patients completed the study, including 23 and 22 in the inulin-added and control groups, respectively. Results: PCS values decreased in both groups after intervention: inulin-added group, ∆PCS -1.33 (-4.88, -0.63) μg/mL vs. LPD group, -4.7 (-3.78, 3.69) μg/mL (p = 0.058). PCS values reduced from 7.52 to 4.02 μg/mL (p < 0.001) in the inulin-added group (p < 0.001). Moreover, IS decreased from 3.42 (2.53, 6.01) μg/mL to 2.83 (1.67, 4.74) μg/mL after adding inulin; ∆IS was -0.64 (-1.48, 0.00) μg/mL, and a significant difference was observed compared with the control group (p = 0.004). The inflammation index decreased after intervention. Conclusion: dietary fiber supplementation may reduce serum IS and PCS levels and modulate their inflammatory status in predialysis CKD patients.

Amide-sulfonamides provide a potent anti-inflammatory scaffold targeting the CXCR4 receptor. A series of novel amide-sulfonamide derivatives were investigated for their gas-phase fragmentation behaviors using electrospray ionization ion trap mass spectrometry and quadrupole time-of-flight mass spectrometry in negative ion mode. Upon collision-induced dissociation (CID), deprotonated amide-sulfonamides mainly underwent either an elimination of the amine to form the sulfonyl anion and amide anion or a benzoylamide derivative to provide sulfonamide anion bearing respective substituent groups. Based on the characteristic fragment ions and the deuterium-hydrogen exchange experiments, three possible fragmentation mechanisms corresponding to ion-neutral complexes including [sulfonyl anion/amine] complex (INC-1), [sulfonamide anion/benzoylamide derivative] complex (INC-2) and [amide anion/sulfonamide] complex (INC-3), respectively, were proposed. These three ion-neutral complexes might be produced by the cleavages of S-N and C-N bond from the amide-sulfonamides, which generated the sulfonyl anion (Route 1), sulfonamide anion (Route 2) and the amide anion (Route 3). DFT calculations suggested that Route 1, which generated the sulfonyl anion (ion c) is more favorable. In addition, the elimination of SO 2 through a three-membered-ring transition state followed by the formation of C-N was observed for all the amide-sulfonamides., (© 2019 John Wiley & Sons, Ltd.)