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A quick and effective workflow based on ultra-performance liquid chromatography coupled with electron spray ionization and LTQ-Orbitrap mass spectrometry (UPLC-LTQ-Orbitrap MS) was established for compositional analysis and screening of the characteristic compounds of three species of Atractylodes rhizome for quality evaluation. This technique was employed to determine the seven main components in Atractylodes rhizome samples. Ultimately, 78 constituents were identified; of these, seven characteristic compounds were selected for species discrimination, comprising atractylodin (63), atractylenolide I (43), atractylenolide II (49), atractylenolide III (53), atractylon (69), methyl-atractylenolide II (54) and (4E,6E,12E)-tetradecadecatriene-8,10-diyne-1,3-diacetate (59). The seven main compounds, including six characteristic compounds, were simultaneously determined in 29 batches of Atractylodes rhizome samples. Thus, the method validation showed acceptable results. Quantitative analysis showed significantly different contents of the seven main components among the three species of Atractylodes rhizome, which indicates possible distinctions in the pharmacological effects. This established method can simultaneously provide qualitative and quantitative results for compositional characterization of Atractylodes rhizomes and for quality control., (© 2018 John Wiley & Sons, Ltd.)

A specific ultra-performance liquid chromatography-mass spectrometry (UPLC-MS) method was developed for the simultaneous determination of puerarin, daidzein, baicalin, wogonoside and liquiritin in rat plasma. Chromatographic separation was performed on a C(18) column packed with 1.7 microm particles by a linear gradient elution. The analytes and carbamazepine (internal standard, I.S.) were monitored in a selected-ion reaction (SIR) mode with a positive electrospray ionization (ESI) interface by the following ions: m/z 417.2 for puerarin, m/z 255.2 for daidzein, m/z 271.0 for baicalin, m/z 461.0 for wogonoside, m/z 441.0 for liquiritin and m/z 237.2 for carbamazepine (I.S.), respectively. The calibration curves of these analytes were linear over the concentration ranges from 0.00254-1.02 microg mL(-1) to 0.0102-10.2 microg mL(-1). Within-batch and between-batch precisions (RSD%) were all within 15% and accuracy (RE%) ranged from -10% to 10%. The extraction recoveries were on average 79.8% for puerarin, 90.8% for daidzein, 74.4% for baicalin, 70.2% for wogonoside and 84.7% for liquiritin. The validated method was successfully applied to investigate the pharmacokinetics of five bioactive compounds of GegenQinlian decoction (GQD) in rats.

Background: In clinical practice, the species of Atractylodes are difficult to identify based on their morphological and chemical features which often leads to confusion. In addition, the composition of volatile components may influence the clinical efficacy of rhizomes of Atractylodes. Materials and Methods: In this study, a comprehensive two-dimensional gas chromatography with mass spectrometry coupled with multivariate data analysis was employed to investigate the differences in the volatile components of the rhizomes of three species of Atractylodes, namely Atractylodes lancea (Thunb.) DC, Atractylodes japonica Koidz. et Kitam, and Atractylodes chinensis (DC.) Koidz. Results: A total of 119 compounds were tentatively identified and confirmed based on the NIST database. Thirty-three samples were well distinguished and the results of two different analytical methods using principal component analysis and partial least-squares discriminant analysis were in satisfactory agreement with one-way analysis of variance. Atractylodin and β-eudesmol can be used to reveal the chemical differentiation and distinguish different species of Atractylodes. Conclusion: The results may provide a reliable reference to quality control and product grade of rhizomes of Atractylodes. [ABSTRACT FROM AUTHOR]

Bacterial strain FH-1 with high efficiency of degrading Atrazine is separated by means of enrichment culture from the soil applied with Atrazine for many years. FH-1, recognized as Klebsiella variicola based on phylogenetic analysis of 16S rDNA sequences, can grow with Atrazine which is the sole nitrogen source. In fluid inorganic salt medium, the optimal degradation temperature, pH value, and initial concentration of Atrazine are 25°C, 9.0, and 50 mg L–1, respectively, and the degradation rate of Atrazine by strain FH-1 reached 81.5% in 11 d of culture. The degrading process conforms to the kinetics equation of pesticide degradation. Among the metal ions tested, Zn2+ (0.2 mM) has the most significant effect of facilitation on the degradation of Atrazine. In the fluid medium with Zn2+, the degradation rate of Atrazine is increased to 72.5%, while the Cu2+ (0.2 mM) inhibits the degradation of Atrazine. The degradation products of Atrazine by strain FH-1 were identified as HEIT (2-hydroxyl-4-ethylamino-6-isopropylamino-1,3,5-triazine), MEET (2-hydroxyl-4,6-bis(ethylamino)-1,3,5-triazine), and AEEO (4,6-bis(ethylamino)-1,3,5-triazin-2(1H)-one) by HPLC-MS/MS. Three genes (atzC, trzN, and trzD) encoding for Atrazine degrading enzymes were identified by PCR and sequencing in strain FH-1. This study provides additional theoretical support for the application of strain FH-1 in bioremediation of fields polluted by Atrazine. [ABSTRACT FROM AUTHOR]

Toxicological effects of sulfamethazine (SM 2 ) have garnered increasing concern due to its wide applications in aquaculture and persistence in the aquatic environment. Most studies have main focused on freshwater fish (i.e. zebrafish), while information regarding effects of SM 2 on marine species is still scarce. Here, the hepatotoxicities in marine medaka ( Oryzias melastigma ) with an increasing SM2 concentration exposures (0.01 mg/L, 0.1 mg/L and 1 mg/L) were assessed by comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC × GC-TOF/MS) based metabolomics. Significant metabolites belonging to different metabolites classes were identified by multivariate statistical analysis. The increases levels of amino acids including alanine, asparagine, ornithine, proline, threonine, glutamic acid, lysine, tyrosine and phenylalanine were found in at least two exposure levels. Pathway analysis revealed that amino acids played important biological roles during SM 2 exposure: up-regulation of high energy-related amino acids for energy alteration; immune function disorder, oxidative stress and corresponding toxicities defenses. The down regulations of sugar and fatty acid metabolism were observed with an increasing level of SM2 exposure, suggesting that extra energy for cellular defense and detoxification was demanded in terms of different stress request. This study provided an innovative perspective to explore possible SM2 induced hepatic damages at three exposure levels on a nontarget aquatic specie. [ABSTRACT FROM AUTHOR]

Lagotis integra W. W. Smith (L. integra W. W. Smith) is an important origin plant of the famous Tibetan medicine HERBA LAGOTIS. It was documented to treat "Chi Ba" disease clinically, the symptoms of which are similar to ulcerative colitis (UC). To screen out the active components and study the mechanisms of L. integra W. W. Smith treating UC. The components of L. integra W. W. Smith were comprehensively analyzed using UHPLC-Q-TOF/MS method. The mechanisms were investigated using network pharmacology method including target prediction, protein-protein interaction network analysis and gene enrichment analysis. Then, the mechanisms were verified using Dextran Sulfate Sodium (DSS)-induced UC model. Finally, the core active components were further screened out through molecular docking. The results showed that 32 major components were identified including 8 flavonoids, 9 phenylpropanoid glycosides, 13 iridoid glycosides and 1 phenolic acid. 76 potential core therapeutic targets and top 5 key targets, which were AKT serine/threonine kinase 1 (AKT1), vascular endothelial growth factor (VEGFA), tumor necrosis factor-α (TNF-α), epidermal growth factor receptor (EGFR) and caspase-3 (CASP3), were screened out according to network pharmacology analysis. Animal experiments confirmed that those compounds could downregulate the expression levels of the 5 key target proteins in colonic tissue of mice to exert excellent anti-UC effect. Molecular docking results showed that the main active components were echinacoside, hemiphroside B, plantamajoside, plantainoside D, 10-O-trans-isoferuloyl catalpol and scutellarioside II. For the first time, our study provides insights into the effective materials and molecular mechanisms of L. integra W. W. Smith treating UC, which contributes to the understanding of its pharmacodynamics. [Display omitted] • The main active ingredients of L. integra W. W. Smith treating UC are screened out and validated by animal experiment. • AKT1, VEGFA, TNF-α, EGFR and CASP3 are the main therapeutic targets of L. integra W. W. Smith. • This study contributes to understanding the therapeutic mechanism of L. integra W. W. Smith and protecting its resources. [ABSTRACT FROM AUTHOR]

An ultra high‐performance liquid chromatography coupled with linear ion trap‐Orbitrap mass spectrometry method had been used to identify chemical constituents in Yinchen Qingjin Granules. A total of 117 chemical constituents were tentatively identified based on the molecular weight, the mass fragmentation behavior, and the comparison with retention time and accurate mass of reference standards. Meanwhile, an ultra high‐performance liquid chromatography coupled with triple quadrupole mass spectrometry method has been developed to evaluate the quality of Yinchen Qingjin Granules through a simultaneous determination of ten components, namely gallic acid, shanzhiside, neochlorogenic acid, chlorogenic acid, caffeic acid, geniposide, liquirition, isoliquirition, glycyrrhizic acid, and rhein. Altogether, content levels of each compound ranged from 0.228 to 8.712 mg/g. At the same time, a hydrophilic interaction liquid chromatography combined with UV for the quantification of sarmentosin in Yinchen Qingjin Granules is presented and its content was from 5.608 to 6.200 mg/g. The linearity, accuracy, and precision of these two validation methods were satisfactory. The both determination methods were successfully used for the analysis of six batches of Yinchen Qingjin Granules samples made in China and could be as suitable analytical method for quality control. [ABSTRACT FROM AUTHOR]