Qualitative and quantitative analysis of the major constituents in <i>Acorus tatarinowii</i> Schott by HPLC/ESI‐QTOF‐MS/MS

Zhang, Feng; Pan, Qi; Xue, Rui; Li, Zhixiong; Zhu, Kaicheng; Wan, Ping; Huang, Chenggang

doi:10.1002/bmc.3371

Cited by 20 publications

(11 citation statements)

References 28 publications

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“…S2-S15, Supporting Information). The major components were α-asarone and β-asarone, as expected from our work on this species collected from Anhui province [19] and the results of others [3,[20][21][22][23]. Minor compounds 2-4 (see below) and tatanna A [5] were also identified from the EtOH extract based on mass spectra (Figs.…”

supporting

confidence: 80%

Cytotoxic Lignans and Sesquiterpenoids from the Rhizomes of Acorus tatarinowii

Shi

Zhang

et al. 2016

Planta Med

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Five new compounds, including a rare phenyldihydronaphthalene lignanamide (1), an unusual hybrid-norlignan derivative (2), a rare cycloheptenone oxide derivative (3), one new acorane-type sesquiterpenoid (4), and one new guaiane-type sesquiterpenoid (5), together with seven known compounds (6-12), have been isolated from the rhizomes of Acorus tatarinowii. The structures of compounds 1-5 were determined by means of extensive spectroscopic methods. To the best of our knowledge, this is first report of a phenyldihydronaphthalene lignanamide and hybrid-norlignan and cycloheptenone oxide derivatives from the genus Acorus. In addition, compound 5 represents the first guaiane-type sesquiterpenoid with an epoxy group located between C-6 and C-9 from natural sources. Compounds 1-12 were evaluated for their in vitro cytotoxicity against five tumor cell lines. Among them, 2, 3, 5, and 10 exhibited moderate cytotoxicity with IC50 values of 2.11-9.23 µM.

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supporting

confidence: 80%

Cytotoxic Lignans and Sesquiterpenoids from the Rhizomes of Acorus tatarinowii

Shi

Zhang

et al. 2016

Planta Med

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“…According to previous reports , the compounds of KXS roughly include ginsenosides, polygala saponins, oligosaccharide esters, xanthones and triterpene acids. The representative compound standards were separately infused to LC–QTOF‐MS to determine the diagnostic MS/MS product ions.…”

Section: Resultsmentioning

confidence: 99%

“…Combined with the pharmacological effects, the pharmacodynamic mechanism of KXS was preliminarily illustrated. The components detected in plasma, including ginsenosides in Ginseng; polygala saponins, oligosaccharide esters, and xanthones in Polygalae Radix; triterpene acids in Poria; sesquiterpenoids and phenylpropanoids in Acori Tatarinowii Rhizoma were reported to be the major constituents of the herds and exhibited neuroprotective, cognitive improving, antioxidant activity, and anti‐inflammatory effects to varying degrees . The substances mentioned above played a synergistic effect in KXS traditional Chinese medicine prescription.…”

Section: Resultsmentioning

confidence: 99%

“…Data was further processed with multiple data‐processing approaches, including mass accuracy screening, product ion filtering, and NLF using PeakView software (version 2.2, Sciex). The identification was based on accurate mass of precursor ion (< 5 ppm), isotopic pattern, fragmentation profile, and chromatographic behavior referring to previous reports .…”

Section: Sample Preparationmentioning

confidence: 99%

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Development of a systematic strategy for the global identification and classification of the chemical constituents and metabolites of Kai‐Xin‐San based on liquid chromatography with quadrupole time‐of‐flight mass spectrometry combined with multiple data‐processing approaches

Wang

Liu

Yang

et al. 2018

J of Separation Science

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To rapidly identify and classify complicated components and metabolites for traditional Chinese medicines, a liquid chromatography with quadrupole time-of-flight mass spectrometry method combined with multiple data-processing approaches was established. In this process, Kai-Xin-San, a widely used classic traditional Chinese medicine preparation, was chosen as a model prescription. Initially, the fragmentation patterns, diagnostic product ions and neutral loss of each category of compounds were summarized by collision-induced dissociation analysis of representative standards. In vitro, the multiple product ions filtering technique was utilized to identify the chemical constituents for globally covering trace components. With this strategy, 108 constituents were identified, and compounds database was successfully established. In vivo, the prototype compounds were extracted based on the established database, and the neutral loss filtering technique combined with the drug metabolism reaction rules was employed to identify metabolites. Overall, 69 constituents including prototype and metabolites were characterized in rat plasma and nine constituents were firstly characterized in rat brain, which may be the potential active constituents resulting in curative effects by synergistic interaction. In conclusion, this study provides a generally applicable strategy to global metabolite identification for the complicated components in complex matrix and a chemical basis for further pharmacological research of Kai-Xin-San.

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“…Given that the content of most chemicals was very low, 22 typical ingredients with contents in the volatile oil higher than 0.1% were kept for further study, according to previous publications [39, 40]. The SMILES structure of the 22 compounds are given in S3 Table.…”

Section: Methodsmentioning

confidence: 99%

AlzhCPI: A knowledge base for predicting chemical-protein interactions towards Alzheimer’s disease

Fang

Lian

et al. 2017

PLoS ONE

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Alzheimer's disease (AD) is a complicated progressive neurodegeneration disorder. To confront AD, scientists are searching for multi-target-directed ligands (MTDLs) to delay disease progression. The in silico prediction of chemical-protein interactions (CPI) can accelerate target identification and drug discovery. Previously, we developed 100 binary classifiers to predict the CPI for 25 key targets against AD using the multi-target quantitative structure-activity relationship (mt-QSAR) method. In this investigation, we aimed to apply the mt-QSAR method to enlarge the model library to predict CPI towards AD. Another 104 binary classifiers were further constructed to predict the CPI for 26 preclinical AD targets based on the naive Bayesian (NB) and recursive partitioning (RP) algorithms. The internal 5-fold cross-validation and external test set validation were applied to evaluate the performance of the training sets and test set, respectively. The area under the receiver operating characteristic curve (ROC) for the test sets ranged from 0.629 to 1.0, with an average of 0.903. In addition, we developed a web server named AlzhCPI to integrate the comprehensive information of approximately 204 binary classifiers, which has potential applications in network pharmacology and drug repositioning. AlzhCPI is available online at http://rcidm.org/AlzhCPI/index.html. To illustrate the applicability of AlzhCPI, the developed system was employed for the systems pharmacology-based investigation of shichangpu against AD to enhance the understanding of the mechanisms of action of shichangpu from a holistic perspective.

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Qualitative and quantitative analysis of the major constituents in Acorus tatarinowii Schott by HPLC/ESI‐QTOF‐MS/MS

Cited by 20 publications

References 28 publications

Cytotoxic Lignans and Sesquiterpenoids from the Rhizomes of Acorus tatarinowii

Cytotoxic Lignans and Sesquiterpenoids from the Rhizomes of Acorus tatarinowii

Development of a systematic strategy for the global identification and classification of the chemical constituents and metabolites of Kai‐Xin‐San based on liquid chromatography with quadrupole time‐of‐flight mass spectrometry combined with multiple data‐processing approaches

AlzhCPI: A knowledge base for predicting chemical-protein interactions towards Alzheimer’s disease

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