Publications by authors named "Jinjun Hou"

37 Publications

Untargeted metabolomics coupled with chemometric analysis deducing robust markers for discrimination of processing procedures: wine-processed Angelica sinensis as a case study.

J Sep Sci 2021 Sep 12. Epub 2021 Sep 12.

School of Chinese Materia Medica, Nanjing University of Chinese Medicine, Nanjing, 210029, China.

Wine-processed Angelica Sinensis is a widely used Chinese medicinal decoction piece in China. However, there are hardly any robust markers indicating the processing procedure of wine-processed Angelica Sinensis, including the amount of rice wine and processing degree. A strategy integrating untargeted metabolomics and chemometric analysis for deducing robust markers was provided and applied to the discrimination of processing procedure. First, 86 compounds were tentatively identified in wine-processed Angelica Sinensis by ultra-high-performance liquid chromatography coupled with quadrupole-time of flight mass spectrometry. Second, 93 potential chemical markers were selected using multivariate analysis, among which nine robust chemical markers were selected by verification with commercial samples. Finally, the effects of processing temperature, time, and amount of rice wine on the three selected chemical markers were investigated through a rapid analytical method. It was demonstrated that both m/z 258.1097 and m/z 238.1189 were positively correlated with the amount of rice wine and processing degree. In summary, this study introduced two candidate processing markers as robust markers for discriminating the processing procedures of wine-processed Angelica sinensis. It also proposed a strategy to provide the reference for the research of other decoction pieces. This article is protected by copyright. All rights reserved.
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http://dx.doi.org/10.1002/jssc.202100566DOI Listing
September 2021

Comprehensively feature-based molecular networking and metabolomics approaches to reveal the differences components in Cinnamomum cassia and Cinnamomum verum.

J Sep Sci 2021 Aug 20. Epub 2021 Aug 20.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Rd 501, Shanghai, 201203, P. R. China.

Cinnamon was been a widely used plant in medicinal and spices for a long time and has spread all over the world. However, the differences in the components of the bark from Cinnamomum cassia and Cinnamomum verum, the two most common types of cinnamon, have not been thoroughly investigated. In the present experiment, ultra-high-performance liquid chromatography LTQ-Orbitrap Velos Pro hybrid mass spectrometer-based metabolomics coupled with chemometrics and feature-based molecular networking were employed to dramatically distinguish and annotate Cinnamomum cassia Bark and Cinnamomum verum bark. As a consequence, principal component analysis, orthogonal projection to latent structures discriminates analysis, and heat map analysis demonstrated clear discrimination between the profiles of metabolites in cinnamon. Besides, as the known compounds, proanthocyanidins (cinnamtannin B1 and procyanidin B2) and alkaloids (norboldine, norisoboldine) with variable importance in the projection scores >6, and an unknown alkaloid (formula C H NO ) were selected as the best markers to discriminate cinnamon. Furthermore, large numbers of proanthocyanidins and alkaloids components were identified through feature-based molecular networking for the first time. Our investigation provides new ideas for the discovery of quality markers and identification of unknown components in natural products.
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http://dx.doi.org/10.1002/jssc.202100399DOI Listing
August 2021

Structural Characterization of a Polysaccharide from and Its Bioactivity on Gut Microbiota.

Molecules 2021 Jul 23;26(15). Epub 2021 Jul 23.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.

A novel homogeneous polysaccharide named was isolated and purified from () by hot-water extraction, ethanol precipitation, and membrane separator. , which has a molecular weight of 20.1 kDa, contains a polysaccharide framework comprised of only glucose. Methylation and NMR analysis showed that contained 1,3,6-linked-α-Glc, 1,4-linked-α-Glc, 1,4-linked-β-Glc and 1,4,6-linked-α-Glc. Interestingly, contained citric acid and repeating -hydroxybenzyl alcohol as one branch. Furthermore, a bioactivity test showed that could significantly promote the growth of () and () strains. These results implied that might be useful for human by modulating gut microbiota.
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http://dx.doi.org/10.3390/molecules26154443DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8348156PMC
July 2021

A five-dimensional data collection strategy for multicomponent discovery and characterization in Traditional Chinese Medicine: Gastrodia Rhizoma as a case study.

J Chromatogr A 2021 Sep 14;1653:462405. Epub 2021 Jul 14.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, PR China; University of Chinese Academy of Sciences, Beijing 100049, PR China. Electronic address:

Establishing the identity of bioactive compounds to control the quality of Traditional Chinese Medicines is made more challenging by the complexity of the metabolite matrix, the existence of isomers, and the range of compound concentration and polarity observed between individual samples of the same plant in a multicomponent preparation. In addition, LC-MS analysis has limited capability for the separation and analysis of potentially important trace compounds and isomers, which hinders the comprehensive metabolite characterization of functional foods and Traditional Natural Medicine. To facilitate and improve the chemical composition characterization and enhance metabolite discernment, a comprehensive strategy was developed which integrates ion mobility mass spectrometry (IMS) with offline two-dimensional liquid chromatography based on hydrophilic interaction chromatography (HILIC) and conventional reversed phase (RP) C18 chromatography. Through application of the HILIC × RP offline 2D-LC approach, trace compounds were enriched and separated promoting a more efficient and detailed analysis of the matrix complexity. Comprehensive non-targeted multidimensional data (Rt1D, Rt2D, MS, CCS and MS/MS) and data-independent-acquisition (DIA) mass data of the metabolites in complex food and drug samples were obtained in the IMS-DIA-MS/MS mode on a Waters-SYNAPT G2-Si mass spectrometer with an ESI source. Through the application of high-efficiency neutral loss (NLs) and diagnostic product ions (DPIs) filter strategies, information from DIA mass data permitted the rapid detection and identification of compounds. The identification coverage of metabolites with low-quality MS/MS data was also improved. In the absence of analytical standards, Collision Cross Section (CCS) prediction and matching strategies based on theoretical chemical structures provided a method to distingish isomers. To demonstrate the efficacy of the technique this comprehensive strategy was applied to the compound characterization of Gastrodia Rhizoma (GR). Characterization of 272 compounds was achieved, including 146 unreported compounds. The results affirm that this comprehensive five-dimensional data collection strategy has the capacity to support the in-depth study of the high level of chemical diversity in Traditional Chinese Medicines.
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http://dx.doi.org/10.1016/j.chroma.2021.462405DOI Listing
September 2021

Fast determination of 16 circulating neurotransmitters and their metabolites in plasma samples of spontaneously hypertensive rats intervened with five different Uncaria.

J Chromatogr B Analyt Technol Biomed Life Sci 2021 Aug 14;1179:122856. Epub 2021 Jul 14.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China; University of Chinese Academy of Sciences, No.19A Yuanquan Road, Beijing 100049, China. Electronic address:

This study aimed to establish a sensitive, reproducible, and rapid liquid chromatography method with tandem mass spectrometry detection to perform simultaneous quantitative analysis of 16 neurotransmitters and their metabolites in rat plasma, including levodopa, dopamine, norepinephrine, epinephrine, L-tryptophan, kynurenic acid, serotonin, melatonin, choline, acetylcholine, histamine, phenylethylamine, as well as excitatory (L-glutamic acid and L-aspartic acid) and inhibitory (γ-aminobutyric acid and L-glycine) neurotransmitters. These analytes were measured by ultra-high performance chromatography coupled with triple quadrupole mass spectrometry using a hydrophilic interaction chromatographic column (ethylene-bridged hybrid amide column). The internal standards of stable isotope labeling were used to improve the reliability of the results. Our method provided high linearity for all neurotransmitters (for all coefficients measured > 0.99), with inter- and intra-day accuracy from -14.82% to 17.49% and precision was between 0.89% and 17.70%. The method was subsequently verified in an animal study, where the intervention of five different Uncarias, the traditional Chinese medicine with hypotensive effects, was applied to the spontaneously hypertensive rats (SHRs). SHRs showed dysregulated plasma kynurenic acid, acetylcholine, and norepinephrine levels, and these neuroactive analytes were significantly restored by Uncaria treatment compared with the model group (SHR group). Compared with captopril, included as a positive control for its hypotensive effect, Uncaria had more effects on perturbing the levels of plasma neurotransmitters, which might indicate Uncaria's potential in treating symptoms related to the nervous system. These results suggested that the changes in the neurotransmitters and their metabolites in plasma may be related to the pathogenesis of hypertension. It also provided valuable information about the action mechanisms of Uncaria on its hypotensive effects.
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http://dx.doi.org/10.1016/j.jchromb.2021.122856DOI Listing
August 2021

Structural characterization of two novel polysaccharides from Gastrodia elata and their effects on Akkermansia muciniphila.

Int J Biol Macromol 2021 Sep 14;186:501-509. Epub 2021 Jul 14.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, PR China; University of Chinese Academy of Sciences, Beijing 100049, PR China. Electronic address:

Two homogeneous polysaccharides, GEP-3 and GEP-4, were purified from Gastrodia elata, a precious traditional Chinese medicine. Their structural characteristics were obtained using HPGPC, PMP-HPLC, LC/MS, FT-IR, NMR, and SEM methods. GEP-3 was 1,4-glucan with molecular weight of 20 kDa. Interestingly, GEP-4 comprised of a backbone of →[4)-α-Glcp-(1]→[4)-α-Glcp-(1→][6)-β-Glcp-(1]→6)-α-Glcp-(3→ and two branches of β-Glcp and p-hydroxybenzyl alcohol citrate, with repeating p-hydroxybenzyl alcohol attached to the backbone chain at O-6 position of →4,6)-α-Glcp-(1→ and O-1 position of →3,6)-α-Glcp-(1→. GEP-4 is a novel polysaccharide obtained and characterized for the first time. Bioactivity test indicated that both of them significantly promote the growth of Akkermansia muciniphila (Akk. muciniphila). Furthermore, GEP-3 and GEP-4 promoted the growth of Akk. muciniphila from high-fat diet (HFD) fecal microbiota. These results indicated that GEP-3 and GEP-4 were potential Akk. muciniphila growth promoters.
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http://dx.doi.org/10.1016/j.ijbiomac.2021.06.157DOI Listing
September 2021

Restoring perturbed oxylipins with Danqi Tongmai Tablet attenuates acute myocardial infarction.

Phytomedicine 2021 Sep 4;90:153616. Epub 2021 Jun 4.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 501 Haike Road, Shanghai 201203, China; University of Chinese Academy of Sciences, No.19A Yuanquan Road, Beijing 100049, China. Electronic address:

Salvianolic acids have a special synergic effect on panax notoginsenosides in acute myocardial infarction (AMI) and have been developed into a new drug as Danqi Tongmai Tablet (DQTT). To explore candidate targets and mechanisms of DQTT on AMI, a network pharmacology-based analysis was performed on absorbed prototype compounds of DQTT in rat plasma. Target prediction from network analysis indicated that the arachidonic acid pathway might contribute to the therapeutic effects of DQTT on AMI, and the regulatory effects on cyclooxygenase (COX) and lipoxygenase (LOX) were validated using an oxygen-glucose deprivation/reoxygenation model established on H9c2 cardiomyocytes. To further explore the action mechanisms of DQTT, 38 oxylipins were quantitatively analyzed among high, medium, and low doses of DQTT using a rat AMI model with an ultra high performance liquid chromatograph coupled with a triple quadrupole mass spectrometry (UHPLC-QqQ/MS) detection system. As attenuation was observed in AMI with DQTT treatment, the perturbed arachidonic acid metabolome was partly restored in a dose-dependent fashion with a significant elevation of anti-inflammatory metabolites, while pro-inflammatory lipids were decreased. Cytokine array analysis also supported the anti-inflammatory effects of DQTT, as significant down-regulation of pro-inflammatory cytokines was observed. The analysis of ischemic heart tissues demonstrated that COX and LOX, the inflammation-induced catalytic enzymes of arachidonic acid metabolism, were inhibited on both gene expression and protein level. These results confirmed that DQTT could restore the arachidonic acid metabolome to maintain an anti-inflammatory profile against the ischemic tissue injury and support that DQTT can be a promising medicinal therapy against AMI.
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http://dx.doi.org/10.1016/j.phymed.2021.153616DOI Listing
September 2021

Anti-neuroinflammatory activity of Shenqi Fuzheng Injection and its main active constituents.

Biosci Trends 2021 Sep 26;15(4):231-239. Epub 2021 Jun 26.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China.

Enhancement of alternative activation (M2) in microglia is a promising therapeutic target for microglia-mediated neuroinflammation. Shenqi Fuzheng Injection (SFI) is a clinical adjuvant treatment for cancer to reduce the side effects during cancer treatment, including boosting mood and improving appetite. However, the mechanism of SFI's effects on central symptoms is not clear. Therefore, using arginase 1 (Arg1) and transforming growth beta-1 (Tgfb1) as markers for M2 microglia activation, we found that compounds 1, 5, 12, 14, and 15 are the major M2-promoting constituents in SFI, which significantly upregulated Arg1 or Tgfb1 gene expression. Our results suggested that these compounds in SFI may promote M2 microglial activation and have potential uses in modulating microglial activation and alleviating neuroinflammation.
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http://dx.doi.org/10.5582/bst.2021.01140DOI Listing
September 2021

Design, synthesis and anti-tumor activities of carbamate derivatives of cinobufagin.

Steroids 2020 12 13;164:108749. Epub 2020 Oct 13.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, PR China; University of Chinese Academy of Sciences, Beijing 100049, PR China. Electronic address:

A series of cinobufagin-3-yl nitrogen-containing-carbamate derivatives were designed, synthesized, and evaluated for their proliferation inhibition activities. The structure-activity relationships suggested that the substituents at C-16 was a crucial factor for the potency and that follows this trends: acetic ester ≫ benzoic ester ≈ hydroxy > carbamate. Compounds 3f, 3g, 3h, and 3i exhibited significant in vitro antiproliferative activities against the eight tested tumor cell lines, with IC values ranging from 8.1 to 237.4 nM. Furthermore, 3g tartrate (3g-TA) significantly inhibited tumor growth by 64.5%, 83.9%, and 93.0% at a doses of 4, 6, 8 mg/kg/qod by ip, respectively.
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http://dx.doi.org/10.1016/j.steroids.2020.108749DOI Listing
December 2020

Synthesis of oleandrin derivatives and their cytotoxic activity.

Steroids 2020 07 28;159:108650. Epub 2020 Apr 28.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, PR China; University of Chinese Academy of Sciences, Beijing 100049, PR China. Electronic address:

A series of oleandrin-4'-yl ester derivatives were designed, synthesized, and evaluated for their proliferation inhibition activities against tumor cell lines. Cytotoxicity data revealed that the C4' moiety had an important influence on cytotoxic activity. Several compounds that we designed and synthesized exhibit significant in vitro antiproliferative activity against the tested tumor cell lines. Among the derivatives of OL, 4b-HCl not only had good anti-tumor activity but also had good water solubility. Furthermore, 4b-HCl can significantly inhibit tumor growth by 96.4% at a dose of 6 mg/kg/d by ip.
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http://dx.doi.org/10.1016/j.steroids.2020.108650DOI Listing
July 2020

A Network-Based Approach to Explore the Mechanisms of Alkaloids in Treating Hypertension and Alleviating Alzheimer's Disease.

Int J Mol Sci 2020 Mar 4;21(5). Epub 2020 Mar 4.

Center for Modernization of Traditional Chinese Medicine, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 501 Haike Road, Pudong New District, Shanghai 201203 China.

alkaloids are the major bioactive chemicals found in the genus, which have a long history of clinical application in treating cardiovascular and mental diseases in traditional Chinese medicine (TCM). However, there are gaps in understanding the multiple targets, pathways, and biological activities of alkaloids. By constructing the interactions among drug-targets-diseases, network pharmacology provides a systemic methodology and a novel perspective to present the intricate connections among drugs, potential targets, and related pathways. It is a valuable tool for studying TCM drugs with multiple indications, and how these multi-indication drugs are affected by complex interactions in the biological system. To better understand the mechanisms and targets of alkaloids, we built an integrated analytical platform based on network pharmacology, including target prediction, protein-protein interaction (PPI) network, topology analysis, gene enrichment analysis, and molecular docking. Using this platform, we revealed the underlying mechanisms of alkaloids' anti-hypertensive effects and explored the possible application of alkaloids in preventing Alzheimer's disease. These results were further evaluated and refined using biological experiments. Our study provides a novel strategy for understanding the holistic pharmacology of TCM, as well as for exploring the multi-indication properties of TCM beyond its traditional applications.
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http://dx.doi.org/10.3390/ijms21051766DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7084279PMC
March 2020

An integrated strategy for holistic quality identification of Chinese patent medicine: Liuwei Dihuang Pills as a case study.

Phytochem Anal 2021 Apr 4;32(2):183-197. Epub 2020 Mar 4.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 501 Haike Road, Shanghai, 201203, China.

Introduction: Liuwei Dihuang Pills (concentrated pills, simplified as LWDHP), one of the most famous classic Chinese Patent Medicine (CPM), is produced by hundreds of pharmaceutical manufacturers with billions of Chinese yuan (CNY) in annual sales. However, current quality identification of LWDHP mainly relies on a thin-layer chromatography (TLC) method that is complicated and deficient.

Objective: The goal of this study is to simplify the identification process and provide a more comprehensive quality assessment method of LWDHP by developing an integrated strategy based on liquid chromatography coupled with mass spectrometry (LC-MS) and multivariate statistical analysis.

Method: Ultra-high-performance liquid chromatography coupled with quadrupole-time of flight mass spectrometry (UHPLC/QTOF-MS) was employed to perform qualitative analyses of a home-made LWDHP and to establish a stably characteristic compound library by analysis of batches of its component herbs. Then selective ion monitoring (SIM) of single MS was utilised to develop a rapid identification method based on the UHPLC/QTOF-MS analysis result. Multivariate statistical analysis was subsequently used for the quality assessment of different commercial samples.

Results: Seventy-eight characteristic compounds were characterised, and 68 of them were recorded to establish a stably characteristic compound library. Thirty-one compounds were selected from the library for the establishment of SIM identification method. Good specificity, capability, and feasibility had been respectively verified by the analysis of blank sample, negative control (NC) preparation samples, home-made LWDHP sample, and commercial sample. Multivariate statistical analysis of 20 batches of commercial LWDHP samples revealed the quality consistency of the same vendor's product and quality difference between diverse vendors' products.

Conclusion: The SIM identification method by a single analysis could significantly simplify the identification process of LWDHP, and it was performed in a holistic mode for no less than two compounds of each component herb monitored. Moreover, it could also be combined with multivariate statistical analysis to conduct quality assessments of batches of samples. The integrated strategy used in the study of LWDHP could be applied for the identification of other CPM as well.
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http://dx.doi.org/10.1002/pca.2927DOI Listing
April 2021

Dissecting the Metabolic Phenotype of the Antihypertensive Effects of Five Species on Spontaneously Hypertensive Rats.

Front Pharmacol 2019 30;10:845. Epub 2019 Jul 30.

College of Traditional Chinese Medicine, China Pharmaceutical University, Nanjing, China.

The sourcing of plants from multiple botanical origins is a common phenomenon in traditional Chinese medicines. Stem with Hooks (UHs) are approved for using five botanical origins in the Chinese Pharmacopoeia (2015 Edition). All five UHs are commonly used for treating hypertension even though the plants have different chromatographic fingerprints based on our previous study. However, their hypotensive effects and metabolic phenotypes have not been fully studied. In the present study, spontaneously hypertensive rats (SHRs) were orally administered five aqueous extracts (4 g crude drug/kg) prepared from the different UHs over a 6-week period. Systolic blood pressure (SBP) was measured every week, and urine was collected after SBP measurement. Untargeted metabonomics was performed using ultra performance liquid chromatography (UPLC) coupled with an LTQ-Orbitrap mass spectrometer. Bidirectional orthogonal projection to latent structures discriminant analysis (O2PLS-DA), Student's test, and correlation analysis were used for pattern recognition and the selection of significant metabolites. A similar and prolonged reduction in SBP was observed in each of the groups given the five different UHs, while the metabolic profiles were perturbed slightly compared with that of SHR. Further analysis has shown that only a few common, different components were observed within the five groups, which showed the similar antihypertensive effect in spite of the distinct metabolic pathways due to their different alkaloid composition. These results help in understanding the mechanisms of the phenomenon "different species, same effect" of UHs.
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http://dx.doi.org/10.3389/fphar.2019.00845DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6682664PMC
July 2019

Novel C-17 spirost protostane-type triterpenoids from  with anti-inflammatory activity in Caco-2 cells.

Acta Pharm Sin B 2019 Jul 7;9(4):809-818. Epub 2019 May 7.

Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.

Twenty-one protostane-type triterpenoids with diverse structures, including nine new compounds (-), were isolated from the of Linn. Structurally, alisolides A‒F (-), composed of an oxole group coupled to a five-membered ring, represent unusual C-17 spirost protostane-type triterpenoids. Alisolide H () is a novel triterpenoid with an unreported endoperoxide bridge. Alisolide I () represents the first example of 23,24-acetal triterpenoid. Their structures were elucidated based on spectroscopic analysis, wherein the absolute configurations of ‒, were further confirmed by the Mo(OAc)-induced ECD method. Furthermore, all isolates were evaluated for their inhibitory effects on LPS-induced NO production in Caco-2 cells, and all the compounds showed remarkable inhibitory activities, with IC values in the range of 0.76-38.20 μmol/L.
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http://dx.doi.org/10.1016/j.apsb.2019.04.002DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6664094PMC
July 2019

Blume Polysaccharides: A Review of Their Acquisition, Analysis, Modification, and Pharmacological Activities.

Molecules 2019 Jul 2;24(13). Epub 2019 Jul 2.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.

Blume () is a valuable Traditional Chinese Medicine (TCM) with a wide range of clinical applications. polysaccharides, as one of the main active ingredients of , have interesting extraction, purification, qualitative analysis, quantitative analysis, derivatization, and pharmacological activity aspects, yet a review of polysaccharides has not yet been published. Based on this, this article summarizes the progress of polysaccharides in terms of the above aspects to provide a basis for their further research and development.
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http://dx.doi.org/10.3390/molecules24132436DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6651794PMC
July 2019

A high-efficiency strategy integrating offline two-dimensional separation and data post-processing with dereplication: Characterization of bufadienolides in Venenum Bufonis as a case study.

J Chromatogr A 2019 Oct 14;1603:179-189. Epub 2019 Jun 14.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Science, Shanghai 201203, China. Electronic address:

Comprehensive analysis and identification of chemical components are very important to evaluate the efficacy and safety of traditional Chinese medicine (TCM). Meanwhile, the discovery of new natural compounds is of great significance for drug exploitation and development. Although two-dimensional liquid chromatography (2D LC) systems expand the peak capacity and improve selectivity and resolution, interpreting the post-processing data is tedious and time-consuming. In this study, an off-line two-dimensional liquid chromatography/ultra-high performance supercritical fluid chromatography tandem quadrupole time-of-flight mass spectrometry (2D LC/UHPSFC-Q-TOF/MS) system was established for systematic chromatographic separation and identification of bufadienolides. Subsequently, the Global Natural Product Social Molecular Networking (GNPS) was applied for dereplication of chemical components of adjacent fractions with high efficiency and accuracy. The key parameters which affected separation and detection with respect to chromatographic conditions and mass spectrometry conditions were optimized. The extract of Venenum Bufonis was fractionated into forty fractions by first-dimensional reversed phase high-performance liquid chromatography (HPLC), which were further analyzed by the second-dimensional UHPSFC-Q-TOF/MS in positive ion mode. The data of forty fractions was imported into GNPS and processed automatically within about five hours. Furthermore, the chemical components with similar featured fragments were classified into the same cluster, which was helpful for components identification. A total of 229 bufadienolides were characterized and two subclasses of compounds (bufogenins conjugated with carboxylic acid and N-heterocyclic bufogenins) were found in Venenum Bufonis for the first time. In addition, UHPSFC exhibited powerful separation ability of isomers in Venenum Bufonis. In this analysis, two new compounds were isolated and fully characterized by NMR verifying the feasibility of this combined analytical strategy. This integrated strategy can improve the efficiency in the detection of new compounds and offer greater observation of isomers from medicinal herbs and other natural sources.
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http://dx.doi.org/10.1016/j.chroma.2019.06.037DOI Listing
October 2019

Simultaneous Determination of Bufalin and Its Nine Metabolites in Rat Plasma for Characterization of Metabolic Profiles and Pharmacokinetic Study by LC⁻MS/MS.

Molecules 2019 Apr 28;24(9). Epub 2019 Apr 28.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Science, Shanghai 201203, China.

Characterization and determination of metabolites to monitor metabolic pathways play a paramount role in evaluating the efficacy and safety of medicines. However, the separation and quantification of metabolites are rather difficult due to their limited contents in vivo, especially in the case of Chinese medicine, due to its complexity. In this study, an effective and convenient method was developed to simultaneously quantify bufalin and its nine metabolites (semi-quantitation) in rat plasma after an oral administration of 10 mg/kg to rats. The prototype and metabolites that were identified were subsequently quantified using positive electrospray ionization in multiple reaction monitoring (MRM) mode with transitions of / 387.4→369.6 and 387.4→351.3 for bufalin, / 513.7→145.3 for IS, and 387.4→369.6, 419.2→365.2, and 403.2→349.2 for the main metabolites (3-epi-bufalin, dihydroxylated bufalin, and hydroxylated bufalin, respectively). The method was validated over the calibration curve range of 1.00-100 ng/mL with a limit of quantitation (LOQ) of 1 ng/mL for bufalin. No obvious matrix effect was observed, and the intra- and inter-day precisions, as well as accuracy, were all within the acceptable criteria in this method. Then, this method was successfully applied in metabolic profiling and a pharmacokinetic study of bufalin after an oral administration of 10 mg/kg to rats. The method of simultaneous determination of bufalin and its nine metabolites in rat plasma could be useful for pharmacokinetic-pharmacodynamic relationship research of bufalin, providing experimental evidence for explaining the occurrence of some adverse effects of and its related preparations.
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http://dx.doi.org/10.3390/molecules24091662DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6539458PMC
April 2019

Exploring the protective effects of Danqi Tongmai tablet on acute myocardial ischemia rats by comprehensive metabolomics profiling.

Phytomedicine 2020 Aug 3;74:152918. Epub 2019 Apr 3.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China. Electronic address:

Background: Danqi Tongmai tablet (DQTM), a combination of salvianolic acids (SA) and panax notoginsenosides (PNS), is now in phase II clinical trial developed for the treatment of cardiovascular diseases. However, the mechanisms of its protective effects through regulating endogenous metabolites remain unclear.

Purpose: The purpose of this study was to explore the protective effects of DQTM on acute myocardial ischemia rats by comprehensive metabolomics profiling.

Study Design: The rats were divided into three groups: sham-operating, acute myocardial ischemia (AMI) and DQTM groups. The plasma and heart were collected and profiled by LC-MS based metabolomics and lipidomics. Based on the identified differential metabolites, the pathway analysis results were obtained and further validated using the network pharmacology approach.

Methods: The AMI model was induced by ligating the left anterior descending coronary artery. The metabolomics and lipidomics profiling were based on two established LC-QTOF/MS analysis methods. The raw data were processed using XCMS Online, then the differential metabolites with nonparametric t-test p value less than 0.05 were selected and identified using HMDB and METLIN. The pathway analysis was conducted using MetaboAnalyst and validated with the predicted network results obtained by BATMAN-TCM.

Results: The metabolomics and lipidomics profiles of plasma and heart in response to AMI and DQTM were significantly different. The AMI operation had a serious influence on metabolites in heart ischemia region, while DQTM had a greater impact on lipids in heart non-ischemia region. A total of 151 differential metabolites were identified, including mainly amino acids and fatty acids. Multiple metabolic pathways were disturbed after AMI and could be restored by DQTM, of which arachidonic acid metabolism was further validated with the predicted results of network pharmacology.

Conclusion: The protective effects of DQTM on acute myocardial ischemia rats could be achieved through the regulation of multiple metabolic pathways.
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http://dx.doi.org/10.1016/j.phymed.2019.152918DOI Listing
August 2020

Study on the herb-herb interaction of Danqi Tongmai Tablet based on the pharmacokinetics of twelve notoginsenoides in acute myocardial ischemia and sham rats.

J Pharm Biomed Anal 2019 Mar 29;166:52-65. Epub 2018 Dec 29.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China.

Danqi Tongmai tablet (DQTT), an innovative TCM formula under clinical trials, is composed of salvianolic acids (SA) and panax notoginsenosides (PNE) for the treatment of coronary heart disease and angina pectoris. However, the in vivo herb-herb interaction of DQTT remains unclear. In the present research, a rapid, reliable and sensitive method for quantitative analysis of multi-notoginsenoside in rat plasma based on ultra high performance liquid chromatography coupled with triple quadrupole mass spectrometry (UHPLC-TQ/MS) was established and then applied to explore the herb-herb interaction mechanism of DQTT based on the pharmacokinetics in acute myocardial ischemia (AMI) and sham rats after oral administration of DQTT and PNE. Compared with sham rats after oral administration of PNE, the values of AUC for Rf and Rb2 were significantly higher in DQTT group. Compared with AMI rats after oral PNE, AUC for NR1, Rg1, Re, Rb1, Rd, Rg2, Rb2, NR2, Rh1, F1 and F2 were significantly increased after oral administration of DQTT. These results hinted that SA could improve the bioavailability of notoginsenosides in AMI rats, which provides scientific information for better understanding the herb-herb interaction mechanism and offers a reference for clinical administration of DQTT. Additionally, the presently developed methodology was simple, robust, accurate, precise, and would be useful for the pharmacokinetic studies for all kinds of notoginsenosides and other herbal saponins.
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http://dx.doi.org/10.1016/j.jpba.2018.12.043DOI Listing
March 2019

Four New Depsides Isolated from and Their Significant Nerve-Protective Activities.

Molecules 2018 Dec 11;23(12). Epub 2018 Dec 11.

Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road #501, Shanghai 201203, China.

By investigating of the roots of , which is one of the most widely used Chinese herbs, we used phytochemical methods successfully to obtain twelve depsides: four depsides (⁻) that were previously undescribed, along with eight known ones (⁻). Their structure characteristics were assessed by HR-ESIMS, CD, NMR (¹H, C, HSQC, HMBC) data analyses. These four newly isolated compounds (⁻), as well as the other eight compounds (⁻), show extraordinary protective effects on hydrogen peroxide-induced apoptosis in HS-SY5Y cells. Among them, depside and depside displayed more obviously protective effects than others.
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http://dx.doi.org/10.3390/molecules23123274DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6320994PMC
December 2018

Implementation of a Single Quadrupole Mass Spectrometer for Fingerprint Analysis: as a Case Study.

Molecules 2018 Nov 19;23(11). Epub 2018 Nov 19.

National Engineering Laboratory for TCM Standardization Technology, Shanghai Research Center for Modernization of Traditional Chinese Medicine, Shanghai Institute of Materia Medica, Chinese Academy of Science, Shanghai 201203 China.

The mass spectrometry (MS) has been widely used for profiling chemical components of traditional Chinese medicine (TCM). However, there are few studies reporting quality control of TCM based on mass spectrometry fingerprint (MSF) due to its complicated operation and high cost. The aim of this study was to extend the application of MSF for quality evaluation of TCM. In this study, an MSF based on single quadrupole mass spectrometry method was established, and was successfully used for the quality control of (VB), a famous TCM which was used clinically for cancer treatment in China. The results showed that the superiority of MSF for more chemical information exposure and the finding of more potential chemical markers (eight versus four) compared with the traditional photo-diode array (a kind of ultra violet detector, PDA). Besides, the performance of MSF was also validated by similarity and principle component analysis (PCA) of MS data acquired on two other mass spectrometry (low-resolution, triple quadrupole, QQQ, and high-resolution, quadruple time-of-flight, Q-TOF), showing high consistency with QQQ and Q-TOF, but robustness with few parameters' settings. Based on our study, MSF could be widely applied for the quality control of TCM.
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http://dx.doi.org/10.3390/molecules23113020DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6278474PMC
November 2018

Comparative in vivo constituents and pharmacokinetic study in rats after oral administration of ultrafine granular powder and traditional decoction slices of Chinese Salvia.

Biomed Chromatogr 2019 Feb 22;33(2):e4385. Epub 2018 Oct 22.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China.

Salvia miltiorrhiza, one of the most well-known herbal medicines, is commonly used for the treatment of coronary heart diseases in China. Besides traditional decoction slices (TDS), another relatively new product of S. miltiorrhiza, ultrafine granular powder (UGP; D90 < 45 μm), is also increasingly being used. In this paper, a UHPLC-LTQ-Orbitrap MS technique was developed for a metabolite profile study after oral administration of UGP and TDS of S. miltiorrhiza. The results showed that the number of in vivo absorbed compounds from UGP was much greater than that from TDS, and different types of products from S. miltiorrhiza will have different metabolic processes in vivo. Furthermore, a UHPLC-Q-Trap MS/MS method for simultaneously determining four tanshinones (tanshinone IIA, dihydrotanshinone I, tanshinone I and cryptotanshinone) was established and applied to assess the pharmacokinetics of the two types of products. All of the analytes displayed significant higher area under the concentration-time curve and peak concentration after oral administration of UGP than after TDS, indicating that ultrafine powder product could improve the bioavailability and absorption of cryptotanshinon,tanshinone II A,dihydrotanshinonE I and tanshinone I in vivo. The present study provides scientific information for further exploration of the pharmacology of these two types of S. miltiorrhiza and offers a reference for clinical administration of S. miltiorrhiza.
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http://dx.doi.org/10.1002/bmc.4385DOI Listing
February 2019

Characterization and discrimination of steroidal saponins in Tribulus terrestris L. and its three different aerial parts by chemical profiling with chemometrics analysis.

J Sep Sci 2018 Nov 2;41(22):4212-4221. Epub 2018 Nov 2.

Jilin Aodong Taonan Pharmaceutical Co., Ltd, Jilin, P. R. China.

Tribulus terrestris L. is a well-known medicinal plant from subtropical areas. In China Pharmacopoeia, only the fruit of T. terrestris is recorded to be the medicinal part. But some pharmaceutical preparations and food supplements made of total saponins of aerial part of T. terrestris including fruits, stems, and leaves are commercially available. However, steroidal saponins in different parts have not been studied extensively. So differentiating three parts and ensuring reasonable application of T. terrestris has been an important issue. Herein, we developed an integrated platform based on components profiling and chemometrics analysis to comparatively characterize and investigate steroidal saponins in three parts. As a result, a total of 84 steroidal saponins were characterized or tentatively identified, including 20 compounds reported for the first time. A clear separation of the three parts was achieved by partial least squares discriminant analysis based on the identified saponins, and 17 saponins were screened as biomarkers. Support vector machines model established based on 17 markers showed excellent predication accuracy of 100%. Finally, different distribution of steroidal saponins in three parts was shown obviously by heatmap visualization. These results provide promising perspectives for quality control of Chinese medicine, especially those with different medical parts.
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http://dx.doi.org/10.1002/jssc.201800513DOI Listing
November 2018

Direct screening of malonylginsenosides from nine Ginseng extracts by an untargeted profiling strategy incorporating in-source collision-induced dissociation, mass tag, and neutral loss scan on a hybrid linear ion-trap/Orbitrap mass spectrometer coupled to ultra-high performance liquid chromatography.

J Chromatogr A 2018 Oct 11;1571:213-222. Epub 2018 Aug 11.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, People's Republic of China. Electronic address:

Specific analytical approaches that enable untargeted profiling of modified metabolites are in great need. An untargeted profiling strategy, by integrating in-source collision-induced dissociation (ISCID)-MS, mass tag-MS, and neutral loss scan-MS, is established on a linear ion-trap/Orbitrap mass spectrometer coupled to ultra-high performance liquid chromatography. This strategy is applied to screen malonylginsenosides from three reputable Panax species (P. ginseng, P. quinquefolius, and P. notoginseng). In light of the preferred neutral elimination of CO and entire malonyl substituent (CHO) in the negative electrospray ionization mode, a pseudo-neutral loss scan (PNL) method was established by applying ISCID energy 40 V in MS, mass tag 43.9898 Da oriented CID-MS at normalized collision energy (NCE) 30%, and neutral loss 43.9898 Da-triggered high-energy C-trap dissociation-MS at NCE 70%. The PNL approach achieved a high coverage of targeted malonylginsenosides but introduced less false positives. It displayed comparable performance to a precursor ions list-driven targeted approach we have reported in the profiling and characterization of malonylginsenosides, but could avoid complex data processing. Totally 178 malonylginsenosides were characterized from the roots, leaves, and flower buds of P. ginseng, P. quinquefolius, and P. notoginseng, and most of them possess potentially new structures. The compositions of malonylginsenosides identified from these three Panax species are similar, and only malonylginsenoside Rb2 and some minor may have potential chemotaxonomic significance. In conclusion, we provide a potent analytical strategy for the direct and efficient screening of modified metabolites, which may have broad applications in the fields of metabolomics, drug metabolism, and natural product research.
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http://dx.doi.org/10.1016/j.chroma.2018.08.026DOI Listing
October 2018

Systematic profiling and comparison of the lipidomes from Panax ginseng, P. quinquefolius, and P. notoginseng by ultrahigh performance supercritical fluid chromatography/high-resolution mass spectrometry and ion mobility-derived collision cross section measurement.

J Chromatogr A 2018 May 14;1548:64-75. Epub 2018 Mar 14.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China. Electronic address:

Lipidomics currently is still confronted with challenges from chromatographic separation and lipids identification. Here we report a lipidomics platform by integrating ultrahigh performance supercritical fluid chromatography/quadrupole time-of-flight mass spectrometry (UHPSFC/QTOF-MS) and collision cross section (CCS) measurement using ion mobility spectroscopy/time-of-flight mass spectrometry (IMS/QTOF-MS), aiming to enhance the profiling performance and identification reliability of lipids. The lipidomes extracted from three congeneric Panax species (P. ginseng, P. quinquefolius, and P. notoginseng) by methyl tert-butyl ether are comprehensively profiled and compared by use of this platform. A potent UHPSFC/QTOF-MS approach was developed on a 1.7-μm particles packed Torus 2-PIC column using CHOH (in CO) as a modifier and CHOH/0.2 mM ammonium acetate as the makeup liquid, enabling well resolution of six lipid subclasses by both positive and negative MS modes. In contrast to the reversed-phase chromatography, "normal-phase" like elution order and better resolution of polar lipids and some lipid isomers were achieved by UHPSFC separation. Pattern recognition chemometric analysis of 60 batches of Ginseng samples ultimately unveiled 24 lipid markers, of which triacylglycerols were the most important. Aside from the automated MS database searching against HMDB and LIPID MAPS, the application of CCS retrieval or CCS prediction improved lipid identification by reducing the possible hits. In conclusion, this integral platform can significantly improve the chromatographic separation and the reliability of lipids identification in lipidomics studies. It is the first report that systematically compares the lipidomic difference of three reputable Panax species, providing useful information for their quality control in addition to ginsenoside analysis.
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http://dx.doi.org/10.1016/j.chroma.2018.03.025DOI Listing
May 2018

Rapid profiling of polymeric phenolic acids in Salvia miltiorrhiza by hybrid data-dependent/targeted multistage mass spectrometry acquisition based on expected compounds prediction and fragment ion searching.

J Sep Sci 2018 Apr 9;41(8):1888-1895. Epub 2018 Feb 9.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China.

Phenolic acids are the major water-soluble components in Salvia miltiorrhiza (>5%). According to previous studies, many of them contribute to the cardiovascular effects and antioxidant effects of S. miltiorrhiza. Polymeric phenolic acids can be considered as the tanshinol derived metabolites, e.g., dimmers, trimers, and tetramers. A strategy combined with tanshinol-based expected compounds prediction, total ion chromatogram filtering, fragment ion searching, and parent list-based multistage mass spectrometry acquisition by linear trap quadropole-orbitrap Velos mass spectrometry was proposed to rapid profile polymeric phenolic acids in S. miltiorrhiza. More than 480 potential polymeric phenolic acids could be screened out by this strategy. Based on the fragment information obtained by parent list-activated data dependent multistage mass spectrometry acquisition, 190 polymeric phenolic acids were characterized by comparing their mass information with literature data, and 18 of them were firstly detected from S. miltiorrhiza. Seven potential compounds were tentatively characterized as new polymeric phenolic acids from S. miltiorrhiza. This strategy facilitates identification of polymeric phenolic acids in complex matrix with both selectivity and sensitivity, which could be expanded for rapid discovery and identification of compounds from complex matrix.
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http://dx.doi.org/10.1002/jssc.201701134DOI Listing
April 2018

Characteristic Chromatogram: A Method of Discriminate and Quantitative Analysis for Quality Evaluation of Uncaria Stem with Hooks.

Planta Med 2018 Apr 7;84(6-07):449-456. Epub 2017 Dec 7.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Science, Shanghai, China.

It remains a challenge to establish new monographs for herbal drugs derived from multiple botanical sources. Specifically, the difficulty involves discriminating and quantifying these herbs with components whose levels vary markedly among different samples. Using stem with hooks as an example, a characteristic chromatogram was proposed to discriminate its five botanical origins and to quantify its characteristic components in the chromatogram. The characteristic chromatogram with respect to the components of stem with hooks with the five botanical origins was established using 0.02% diethylamine and acetonitrile as the mobile phase. The total analysis time was 50 min and the detection wavelength was 245 nm. Using the same chromatogram parameters, the single standard to determine multicomponents method was validated to simultaneously quantify nine indole alkaloids, including vincosamide, 3-dihydrocadambine, isocorynoxeine, corynoxeine, isorhynchophylline, rhynchophylline, hirsuteine, hirsutine, and geissoschizine methyl ether. The results showed that only the stem with hooks from , the most widely used in the herbal market, showed the presence of these nine alkaloids. The conversion factors were 1.27, 2.32, 0.98, 1.04, 1.00, 1.02, 1.26, 1.33, and 1.25, respectively. The limits of quantitation were lower than 700 ng/mL. The total contents of 31 batches of stem with hooks were in the range of 0.1 - 0.6%, except for Havil and (Oliv.) Havil. The results also showed that the total content of indole alkaloids tended to decrease with an increase in the hook diameter. This showed that the characteristic chromatogram is practical for controlling the quality of traditional Chinese medicines with multiple botanical origins.
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http://dx.doi.org/10.1055/s-0043-123827DOI Listing
April 2018

New depsides from the roots of Salvia miltiorrhiza and their radical-scavenging capacity and protective effects against HO-induced H9c2 cells.

Fitoterapia 2017 Sep 21;121:46-52. Epub 2017 Jun 21.

School of Pharmacy, Shenyang Pharmaceutical University, Shenyang 110016, China.; Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road #501, Shanghai 201203, China.. Electronic address:

Phytochemical investigation of the roots of Salvia miltiorrhiza led to isolations of two new depsides (1-2), along with thirteen known compounds (3-15). Their structures and relative stereochemistry were elucidated by NMR spectral (H and C NMR, HSQC, HMBC), CD and HR-ESIMS data analyses. The absolute configuration of 1 was determined by comparison of the experimental and calculated ECD spectra. All the depsides (1-10) were found to exhibit stronger free radical scavenging capacity (ranging from 2.62 to 22.05μM) than diterpenoids (11-15, IC>100μM), among which Salvianolic acid A and Salvianolic acid B were the most potent compounds. Additionally, most of depsides (1, 3, 5, 7, 8, 9, 10) possessed significant protective effects against HO-induced H9c2 apoptosis in low concentrations. The negative mode collision-induced dissociations of compound 1 and 2 were featured by the α-cleavage and β-cleavage to lose danshensu (198Da) and caffeic acid (180Da), respectively, while α,β-dihydroxybenzenes depsides (8-hydroxy) showed characteristic neutral elimination of HO.
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http://dx.doi.org/10.1016/j.fitote.2017.06.018DOI Listing
September 2017

Comparative Analysis of Ultrafine Granular Powder and Decoction Pieces of Salvia miltiorrhiza by UPLC-UV-MSn Combined with Statistical Analysis.

Planta Med 2017 Apr 19;83(6):557-564. Epub 2016 Dec 19.

Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China.

is one of the most used herbal medicines for the treatment of a wide range of diseases in China. Decoction pieces and Chinese patent medicines from are the two main types of products used by patients. Other relatively new products of , like injections and ultrafine granular powder (D < 45 µm before granulation), are also increasingly used nowadays. With the growing usage of new products of , their chemical components and pharmacological effects, compared to the traditional decoction pieces, are attracting attention. In this work, the chemical profiles of two types of products from (one is traditional "decoction pieces", the other is modern "ultrafine granular powder") were compared via similarity analysis and discriminated via multivariate analysis, e.g., hierarchical cluster analysis, principal component analysis, and partial least squares discrimination analysis. A new adamantane stationary phase column was used to establish informative chemical profiles of them. The mean similarity correlation coefficient (> 0.987) revealed that ultrafine granular powder and decoction pieces of were consistent between each other and stable between different batches. Two types of products were clearly resolved from each other by hierarchical cluster analysis, principal component analysis, and partial least squares discrimination analysis. Compounds responsible for the discrimination results were further characterized by ESI-MS/MS. Eventually, 62 compounds selected as characteristic markers for evaluation were characterized or tentatively characterized. This result will facilitate the further comparison of these two types of products in pharmacology and pharmacokinetics.
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http://dx.doi.org/10.1055/s-0042-120543DOI Listing
April 2017

The profiling of the metabolites of hirsutine in rat by ultra-high performance liquid chromatography coupled with linear ion trap Orbitrap mass spectrometry: An improved strategy for the systematic screening and identification of metabolites in multi-samples in vivo.

J Pharm Biomed Anal 2017 Feb 21;134:149-157. Epub 2016 Nov 21.

College of Traditional Chinese Medicine, China Pharmaceutical University, Nanjing 210009, China; Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China. Electronic address:

Drug metabolites identification and construction of metabolic profile are meaningful work for the drug discovery and development. The great challenge during this process is the work of the structural clarification of possible metabolites in the complicated biological matrix, which often resulting in a huge amount data sets, especially in multi-samples in vivo. Analyzing these complex data manually is time-consuming and laborious. The object of this study was to develop a practical strategy for screening and identifying of metabolites from multiple biological samples efficiently. Using hirsutine (HTI), an active components of Uncaria rhynchophylla (Gouteng in Chinese) as a model and its plasma, urine, bile, feces and various tissues were analyzed with data processing software (Metwork), data mining tool (Progenesis QI), and HR-MS data by ultra-high performance liquid chromatography/linear ion trap-Orbitrap mass spectrometry (U-HPLC/LTQ-Orbitrap-MS). A total of 67 metabolites of HTI in rat biological samples were tentatively identified with established library, and to our knowledge most of which were reported for the first time. The possible metabolic pathways were subsequently proposed, hydroxylation, dehydrogenation, oxidation, N-oxidation, hydrolysis, reduction and glucuronide conjugation were mainly involved according to metabolic profile. The result proved application of this improved strategy was efficient, rapid, and reliable for metabolic profiling of components in multiple biological samples and could significantly expand our understanding of metabolic situation of TCM in vivo.
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http://dx.doi.org/10.1016/j.jpba.2016.11.034DOI Listing
February 2017
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