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Insight into chemical basis of traditional chinese medicine based on the state-of-the-art techniques of liquid chromatography-mass spectrometry

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Acta Pharmaceutica Sinica B 2021年第6期11卷 1469-1492页

作者： Yang Yu Changliang Yao de-an Guo shanghai research center for Modernization of traditional chinese Medicine National Engineering Laboratory for TCM Standardization TechnologyShanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China University of chinese Academy of Sciences Beijing 100049China

traditional chinese medicine(TCM) has been an indispensable source of drugs for curing various human ***,the inherent chemical diversity and complexity of TCM restricted the safety and efficacy of its *** the past few decades,the combination of liquid chromatography with mass spectrometry has contributed greatly to the TCM qualitative *** novel approaches have been continuously introduced to improve the analytical performance,including both the data acquisition methods to generate a large and informative dataset,and the data post-processing tools to extract the structure-related MS ***,the fast-developing computer techniques and big data analytics have markedly enriched the data processing tools,bringing benefits of high efficiency and *** provide an up-to-date review of the latest techniques on the TCM qualitative analysis,multiple data-independent acquisition methods and data-dependent acquisition methods(precursor ion list,dynamic exclusion,mass tag,precursor ion scan,neutral loss scan,and multiple reaction monitoring)and post-processing techniques(mass defect filtering,diagnostic ion filtering,neutral loss filtering,mass spectral trees similarity filter,molecular networking,statistical analysis,database matching,etc.) were summarized and *** of each technique and integrated analytical strategies were highlighted,discussion and future perspectives were proposed as well.

关键词： Liquid chromatography-mass spectrometry Qualitative analysis traditional chinese medicine data acquisition data post-processing

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New phenylbutenoids and terpene glycosides from Ginkgo biloba leaves

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chinese Journal of Natural medicines 2024年第2期22卷 161-170页

作者： SUN Zeshi LIN Shan WU Zhi-Li dONG Hong-Yuan XU Xi-Ke LI Hui-Liang WANG Jinxin School of Pharmacy Second Military Medical UniversityShanghai 200433China State Key Laboratory of New drug and Pharmaceutical Process Shanghai Institute of Pharmaceutical IndustryChina State Institute of Pharmaceutical IndustryShanghai 201203China

Our continued works on the chemical constituents of Ginkgo biloba(***)leaves has led to the isolation of two novel phenylbutenoids(1,2),along with five previously unidentified terpene glycosides(3−7).Among them,compounds 1 and 2 represent unique(Z)-phenylbutenoids,3−6 are megastigmane glycosides,and 7 is identified as a rare bilobanone glycoside(Fig.1).This study marks the first reported isolation of phenylbutenoid and bilobanone glycoside from *** chemical structures of these compounds were elucidated through extensive spectroscopic analysis,including Hr-ESI-MS and various 1d and 2d NMr ***,the absolute configurations of these molecules were determined using Mosher’s method,ECd experiments,and Cu-KαX-ray crystallographic analyses.

关键词： Ginkgo biloba Phenylbutenoid Megastigmane glycoside Bilobanone glycoside

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Profiling and identification of aqueous extract of Cordyceps sinensis by ultra-high performance liquid chromatography tandem quadrupole-orbitrap mass spectrometry

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chinese Journal of Natural medicines 2019年第8期17卷 631-640页

作者： YAO Chang-Liang QIAN Zheng-Ming TIAN Wen-Shuai XU Xiao-Qian YAN Yu SHEN Yao LU Song-Mao LI Wen-Jia GUO de-An r&d department GenChim Testing (Shanghai) Co. Ltd. Shanghai 200131 China Key Laboratory of State Administration of traditional chinese Medicine Sunshine Lake Pharma Co. Ltd. Guangdong 523850 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 Shanghai 201203 China

Characterization of aqueous extract in traditional chinese medicine(TCM) is challenging due to the poor retention of the analytes on conventional C18 columns. This study presents a systematic characterization method based on a rapid chromatographic separation(8 min) on a polar-modified C18(Waters Cortecs T3) column of aqueous extract of Cordyceps sinensis. UHPLC-HrMS method was used to profile components in both untargeted and targeted manners by full MS/PIL/dd-MS2 acquisition approach. The components were identified or tentatively identified by reference standards comparison, fragmentation rules elucidation and available databases search. A total of 91 components, including 10 nucleobases, 20 nucleosides, 39 dipeptides, 18 amino acids and derivatives and 4 other components, were characterized from the aqueous extract of C. sinensis. And this was the first time to systematically report the presence of nucleosides and dipeptides in C. sinensis, especially for modified nucleosides. The chemical basis inquiry of this work would be beneficial to mechanism exploration and quality control of C. sinensis and related products. Meanwhile, this work also provided an effective solution for characterization of aqueous extract in TCM.

关键词： Aqueous extract Cordyceps sinensis dipeptides Nucleosides

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Abietane diterpenoids and iridoids from Caryopteris mongolica

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chinese Journal of Natural medicines 2023年第12期 927-937页

作者： ZHANG Shanshan MAO Xudong XU Hongtao WEI Xiaohui CHOU Guixin Institute of chinese Materia Medica Shanghai University of Traditional Chinese Medicine State Key Lab of New drug and Pharmaceutical Process Shanghai Institute of Pharmaceutical IndustryChina State Institute of Pharmaceutical Industry shanghai r&d center for standardization of chinese medicines

Six new abietane diterpenoids（1-6） and five undescribed iridoids（7-11） have been isolated from the aerial parts of Caryopteris mongolica. The intricate structural characterization of these compounds was meticulously undertaken using an array of advanced spectroscopic techniques. This process was further enhanced by the application of dP4+ probability analyses and electronic circular dichroism（ECd） calculations. Following isolation and structural elucidation, the cytotoxicity of these compounds was *** them, compound 3 stood out, displaying significant cytotoxic activity against HeLa cells with an IC50value of 7.83 ± 1.28μmol·L-1. Additionally, compounds 1, 2, 4, 9, and 10 manifested moderate cytotoxic effects on specific cell lines, with IC50values ranging from 11.7 to 20.9 μmol·L-1.

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Plant metabolomics for studying the effect of two insecticides on comprehensive constituents of Lonicerae Japonicae Flos

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chinese Journal of Natural medicines 2021年第1期19卷 70-80页

作者： PAN Hui-Qin ZHOU Heng MIAO Shui GUO de-An ZHANG Xiao-Li HU Qing MAO Xiu-Hong JI Shen NMPA Key Laboratory for Quality Control of traditional chinese Medicine Shanghai Institute for Food and Drug ControlShanghai 201203China shanghai research center for Modernization of traditional chinese Medicine National Engineering Laboratory for TCM Standardization TechnologyShanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China shanghai Kaibao Pharmaceutical Co. Ltd.Shanghai 201401China

Pesticides'overuse and misuse have been reported to induce ingredient variations in herbal medicine,which is now gaining attention in the medicinal field as a form of alternative *** date,available studies on pesticide-induced ingredient variations of herbal medicine are limited only on a few compounds and remain most others *** this study,a plant metabolomics-based strategy was performed to systematically explore the effects of two frequently used insecticides on the comprehensive constituents of Lonicerae Japonicae Flos(LJF),the flower buds of Lonicera japonica Thunb..Field trials were designed on a cultivating plot of *** with controls and treatments of imidacloprid(IMI)and compound flonicamid and acetamiprid(CFA).Unbiased metabolite profiling was conducted by ultra-high performance liquid chromatography/quadrupole-Orbitrap mass *** data pretreatment by automatic extraction and screening,a data matrix of metabolite features was submitted for statistical ***,29 metabolic markers,including chlorogenic acids,iridoids and organic acid-glucosides were obtained and *** relative quantitative assay was subsequently performed to monitor their variations across flowering *** is the first study that systematically explored the insecticide-induced metabolite variations of LJF while taking into account the inherent variability of flowering *** results were beneficial for holistic quality assessment of LJF and significant for guiding scientific use of pesticides in the large-scale cultivation.

关键词： Plant metabolomics Insecticide Metabolite variation Lonicerae Japonicae Flos

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Identification of Acteoside and Its Major Metabolites in rat Urine by Ultra-performance Liquid Chromatography Combined with Electrospray Ionization Quadrupole Time-of-flight Tandem Mass Spectrometry

Identification of Acteoside and Its Major Metabolites in Rat...

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第十四届全国中药和天然药物学术研讨会

作者： Meng Qi Aizhen Xiong Pengfei Li Qiming Yang Li Yang Zhengtao Wang shanghai University of traditional chinese Medicine shanghai r&d center for standardization of chinese medicines

In this study,metabolites in the urine samples of rats orally administered with acteoside,a phenylethanoid glycoside compound,were detected and identified using UPLC/*** with an automated MS technique,accurate masses ...

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Approaches to establish Q-markers for the quality standards of traditional chinese medicines

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Acta Pharmaceutica Sinica B 2017年第4期7卷 439-446页

作者： Wenzhi Yang Yibei Zhang Wanying Wu Luqi Huang dean Guo Changxiao Liu National Engineering Laboratory for standardization of traditional chinese Medicine Shanghai Institute of Materia Medica research center for chinese Medicinal resources China Academy of Chinese Medical Sciences research center for New drug Evaluation Tianjin Institute of Pharmaceutical Research

traditional chinese medicine(TCM) has played a pivotal role in maintaining the health of chinese people and is now gaining increasing acceptance around the global scope. However, TCM is confronting more and more concerns with respect to its quality. The intrinsic "multicomponent and multitarget" feature of TCM necessitates the establishment of a unique quality and bioactivity evaluation system, which is different from that of the Western medicine. However, TCM is investigated essentially as"herbal medicine" or "natural product", and the pharmacopoeia quality monographs are actually chemicalmarkers-based, which can ensure the consistency only in the assigned chemical markers, but, to some extent, have deviated from the basic TCM theory. A concept of "quality marker"(Q-marker), following the "property-effect-component" theory, is proposed. The establishment of Q-marker integrates multidisciplinary technologies like natural products chemistry, analytical chemistry, bionics, chemometrics,pharmacology, systems biology, and pharmacodynamics, etc. Q-marker-based fingerprint and multicomponent determination conduce to the construction of more scientific quality control system of *** review delineates the background, definition, and properties of Q-marker, and the associated technologies applied for its establishment. Strategies and approaches for establishing Q-marker-based TCM quality control system are presented and highlighted with a few TCM examples.

关键词： traditional chinese medicine Q-marker Quality control Property-effect-component

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Prospects of a comprehensive evaluation system for traditional chinese medicine services

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Journal of Integrative Medicine 2017年第6期15卷 426-432页

作者： Wen-jie Xu Ling-tai Wang Zhi-ping Zhao Li-ming Zhu Liang-hua Zu Qi Zhang dan-bo dou center for International Classification research on traditional Medicine Clinical Conditions and Service Evaluation Shanghai University of Traditional Chinese Medicine department of traditional chinese Medicine Shuguang Hospital Shanghai University of Traditional Chinese Medicine division of traditional chinese Medicine Service Supervision Shanghai Municipal Commission of Health and Family Planning traditional and Complementary Medicine World Health Organization

traditional chinese medicine （TCM） is a unique health resource in China and one of the main representative traditional medicines globally. TCM has formed a new way of looking at medical practices, health care, scientific research, education, industry and culture. It focuses on promoting and safeguarding the health of people, with an increasing contribution to economic and social development. Establishing a comprehensive evaluation system in accordance with the characteristics of TCM services could promote the scientific merit and the standardization of services management. This would improve health service quality and the social and economic benefits of TCM. It would broaden the field of TCM services research. It would also provide the basis for the formulation of relevant government policies. This study estimates the prospect of establishing a comprehensive evaluation system of TCM services.

关键词： medicine, chinese traditional complementary medicine alternative medicine evaluationsystem review

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Bile acids and metabolic surgery

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Liver research 2021年第3期5卷 164-170页

作者： Hui Xue Luyao Huang Jui Tu Lili ding Wendong Huang shanghai Key Laboratory of Complex Prescriptions and MOE Key Laboratory for standardization of chinese medicines Institute of Chinese Materia MedicaShanghai University of Traditional Chinese MedicineShanghaiChina department of diabetes Complications and Metabolism Institute of Diabetes and Metabolism Research CenterBeckman Research InstituteCity of Hope National Medical CenterDuarteCAUSA

The epidemic of obesity and its co-mortalities has reached an alarming level ***,metabolic surgeries,especially the roux-en-Y gastric bypass and vertical sleeve gastrectomy,are the most effective and sustainable treatments for obesity,type 2 diabetes,non-alcoholic steatohepatitis,as well as other metabolic ***,the invasive nature of the surgeries limits their broad ap-plications to the general ***,developing alternative non-invasive approaches to mimic metabolic surgery is an important direction of the *** studies have identified several potential metabolic surgery-induced downstream endocrine mediators,among which bile acids are key candidate signaling *** acids are profoundly altered by metabolic surgery,which contributes to the metabolic effects of the *** this review,we focus on the most recent studies on the roles of bile acids and bile acid receptors farnesoid X receptor and Takeda G protein-coupled receptor 5 in mediating the metabolic effects of metabolic *** conclude that targeting bile acid pathways may be a promising pharmacological approach to mimic the beneficial effects of metabolic surgery.

关键词： Metabolic surgery Obesity Type 2 diabetes(T2d) Non-alcoholic fatty liver disease(NAFLd) Bile acid Farnesoid X receptor(FXr) Takeda G protein-coupled receptor 5(TGr5)

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dual roles of p62/SQSTM1 in the injury and recovery phases of acetaminophen-induced liver injury in mice

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Acta Pharmaceutica Sinica B 2021年第12期11卷 3791-3805页

作者： Hui Qian Qingyun Bai Xiao Yang Jephte Y.Akakpo Lili Ji Li Yang Thomas rulicke Kurt Zatloukal Hartmut Jaeschke Hong-Min Ni Wen-Xing ding department of Pharmacology Toxicology and TherapeuticsUniversity of Kansas Medical CenterKansas CityKS 66160USA The MOE Key Laboratory for standardization of chinese medicines Shanghai Key Laboratory of Compound Chinese Medicines and the SATCM Key Laboratory for New Resources and Quality Evaluation of Chinese MedicinesInstitute of Chinese Materia MedicaShanghai University of Traditional Chinese MedicineShanghai 201203China School of Chemistry and Bioengineering Yichun UniversityYichun 336000China department of Biomedical Sciences University of Veterinary Medicine Vienna Veterina¨rplatzVienna 1210Austria The Institute of Pathology Medical University of GrazGraz A-8036Austria

Acetaminophen(APAP)overdose can induce liver injury and is the most frequent cause of acute liver failure in the United *** investigated the role of p62/SQSTM1(referred to as p62)in APAP-induced liver injury(AILI)in *** found that the hepatic protein levels of p62 dramatically increased at 24 h after APAP treatment,which was inversely correlated with the hepatic levels of *** also activated mTOr at 24 h,which is associated with increased cell *** contrast,p62 knockout(KO)mice showed increased hepatic levels of APAP-adducts detected by a specific antibody using Western blot analysis but decreased mTOr activation and cell proliferation with aggravated liver injury at 24 h after APAP ***,p62 KO mice recovered from AILI whereas the wild-type mice still sustained liver injury at 48 *** found increased number of infiltrated macrophages in p62 KO mice that were accompanied with decreased hepatic von Willebrand factor(VWF)and platelet aggregation,which are associated with increased cell proliferation and improved liver injury at 48 h after APAP *** data indicate that p62 inhibits the late injury phase of AILI by increasing autophagic selective removal of APAP-adducts and mitochondria but impairs the recovery phase of AILI likely by enhancing hepatic blood coagulation.

关键词： Autophagy Coagulation dILI Liver regeneration Macrophage Hepatotoxicity Platelet

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