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An ultra-robust fingerprinting method for quality assessment of traditional Chinese medicine using multiple reaction monitoring mass spectrometry

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Journal of pharmaceutical Analysis 2021年第1期11卷 88-95页

作者： Zhenhao Li Xiaohui Zhang Jie Liao Xiaohui Fan Yiyu Cheng Pharmaceutical Informatics Institute College of Pharmaceutical SciencesZhejiang UniversityHangzhou310058China

Chromatographic fingerprinting has been perceived as an essential tool for assessing quality and chemical equivalence of traditional Chinese medicine.However,this pattern-oriented approach still has some weak points in terms of chemical coverage and robustness.In this work,we proposed a multiple reaction monitoring(MRM)-based fingerprinting method in which approximately 100 constituents were simultaneously detected for quality assessment.The derivative MRM approach was employed to rapidly design MRM transitions independent of chemical standards,based on which the large-scale fingerprinting method was efficiently established.This approach was exemplified on QiShenYiQi Pill(QSYQ),a traditional Chinese medicine-derived drug product,and its robustness was systematically evaluated by four indices:clustering analysis by principal component analysis,similarity analysis by the congruence coefficient,the number of separated peaks,and the peak area proportion of separated peaks.Compared with conventional ultraviolet-based fingerprints,the MRM fingerprints provided not only better discriminatory capacity for the tested normal/abnormal QSYQ samples,but also higher robustness under different chromatographic conditions(i.e.,flow rate,apparent pH,column temperature,and column).The result also showed for such large-scale fingerprints including a large number of peaks,the angle cosine measure after min-max normalization was more suitable for setting a decision criterion than the unnormalized algorithm.This proof-of-concept application gives evidence that combining MRM technique with proper similarity analysis metrices can provide a highly sensitive,robust and comprehensive analytical approach for quality assessment of traditional Chinese medicine.

关键词： Multiple reaction monitoring Mass spectrometry-based fingerprinting Quality assessment Traditional Chinese medicine Robustness evaluation

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Determination of inhibitory activity of Salvia miltiorrhiza extracts on xanthine oxidase with a paper-based analytical device

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Journal of pharmaceutical Analysis 2021年第5期11卷 603-610页

作者： Xingchu Gong Jingyuan Shao Shangxin Guo Jingjing Pan Xiaohui Fan Pharmaceutical Informatics Institute College of Pharmaceutical SciencesZhejiang UniversityHangzhou310058China

A novel paper-based analytical device(PAD)was prepared and applied to determine the xanthine oxidase(XOD)inhibitory activity of Salvia miltiorrhiza extracts(SME).First,polycaprolactone was 3D printed on filter paper and heated to form hydrophobic barriers.Then the modified paper was cut according to the specific design.Necessary reagents including XOD for the colorimetric assay were immobilized on two separate pieces of paper.By simply adding phosphate buffer,the reaction was performed on the double-layer PAD.Quantitative results were obtained by analyzing the color intensity with the specialized device system(consisting of a smartphone,a detection box and sandwich plates).The 3Dprinted detection box was small,with a size of 9.0 cm×7.0 cm×11.5 cm.Color component G performed well in terms of linearity and detection limits and thus was identified as the index.The reaction conditions were optimized using a definitive screening design.Moreover,a 10%glycerol solution was found to be a suitable stabilizer.When the stabilizer was added,the activity of XOD could be maintained for at least 15 days under 4℃ or-20℃ storage conditions.The inhibitory activity of SME was investigated and compared to that of allopurinol.The results obtained with the PAD showed agreement with those obtained with the microplate method.In conclusion,the proposed PAD method is simple,accurate and has a potential for point-of-care testing.It also holds promise for use in rapid quality testing of medicinal herbs,intermediate products,and preparations of traditional Chinese medicines.

关键词： Paper-based analytical device(PAD) Point-of-care testing Xanthine oxidase Salvia miltiorrhiza extract 3D printing

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An approach to optimize the batch mixing process for improving the quality consistency of the products made from traditional Chinese medicines

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Journal of Zhejiang University-Science B(Biomedicine & Biotechnology) 2013年第11期14卷 1041-1048页

作者： Bin-jun YAN Hai-bin QU Pharmaceutical Informatics Institute Zhejiang University

The efficacy of traditional Chinese medicine(TCM)is based on the combined effects of its constituents.Variation in chemical composition between batches of TCM has always been the deterring factor in achieving consistency in efficacy.The batch mixing process can significantly reduce the batch-to-batch quality variation in TCM extracts by mixing them in a well-designed proportion.However,reducing the quality variation without sacrificing too much of the production efficiency is one of the challenges.Accordingly,an innovative and practical batch mixing method aimed at providing acceptable efficiency for industrial production of TCM products is proposed in this work,which uses a minimum number of batches of extracts to meet the content limits.The important factors affecting the utilization ratio of the extracts(URE)were studied by simulations.The results have shown that URE was affected by the correlation between the contents of constituents,and URE decreased with the increase in the number of targets and the relative standard deviations of the contents.URE could be increased by increasing the number of storage tanks.The results have provided a reference for designing the batch mixing process.The proposed method has possible application value in reducing the quality variation in TCM and providing acceptable production efficiency simultaneously.

关键词： Batch-to-batch quality consistency Batch mixing Production efficiency Traditional Chinese medicine

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Modeling of degradation kinetics of Salvianolic acid B at different temperatures and pH values

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中国化学工程学报：英文版 2017年第1期25卷 68-73页

作者： Xingchu Gong Shichao Huang Jianyang Pan Haibin Qu Pharmaceutical Informatics Institute College of Pharmaceutical Sciences Zhejiang University Hangzhou 310058 China

In this work,the effects of degradation time,temperature,and pH value on the degradation of Salvianolic acid B in aqueous solution were determined.Higher pH values,higher extraction temperature,and longer extraction time led to more degradation of Salvianolic acid B.Danshensu concentration increased as Salvianolic acid B degraded.A mechanism model was developed considering the degradation of Salvianolic acid E and lithospermic acid,which were two degradation products of Salvianolic acid B.The reverse reactions of Salvianolic acid B degradation were also considered.Degradation kinetic constants were calibrated.The degradation kinetics of Salvianolic acid B,lithospermic acid,and Danshensu in a Salvia miltiorrhiza extract aqueous solution were predicted using the mechanism model.The predicted concentrations agreed well with the experimental results.This model was developed using degradation data obtained from simple composition systems,but it can be applied in a complex botanical mixture with high prediction accuracy.

关键词：丹酚酸B 降解时间动力学模型提取温度 pH值模型预测动力学常数降解动力学

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Screening and identification of multiple components in Tanreqing injection using RP-HPLC combined with DAD and ESI-TOF/MS

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Chinese Journal of Natural Medicines 2014年第7期12卷 535-541页

作者： LIU Shao-Yong XUE Dong-Sheng PAN Jian-Chao ZHANG Wen-Ming LI Wen-Long QU Hai-Bin Shanghai Kaibao pharmaceutical Co. Ltd. Pharmaceutical Informatics Institute Zhejiang University

A liquid chromatography coupled with diode array detector(DAD) and electrospray ionization time-of-flight mass spectrometry(ESI-TOF/MS) method was developed for the screening and identification of the multiple components in Tanreqing injection, a well-known Chinese medicine injection in China. By combining the DAD spectrum and the accurate mass measurement of ESI-TOF/MS, twelve components in Tanreqing injection were identified. This study contributes to clarifying the nature of Tanreqing injection, and provides an effective and reliable process for the comprehensive and systematic characterization of complex traditional Chinese medicine preparations.

关键词： Tanreqing injection Screening and identification DAD ESI-TOF/MS

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Deciphering bioactive compounds of complex natural products by tandem mass spectral molecular networking combined with an aggregation-induced emission based probe

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Journal of pharmaceutical Analysis 2022年第1期12卷 129-135页

作者： Zhenzhong Yang Jun Li Xuechun Chen Xiaoping Zhao Yi Wang Pharmaceutical Informatics Institute College of Pharmaceutical SciencesZhejiang UniversityHangzhou310058China College of Preclinical Medicine Zhejiang Chinese Medical UniversityHangzhou310053China

Natural products are great treasure troves for the discovery of bioactive components.Current bioassay guided fractionation for identification of bioactive components is time-and workload-consuming.In this study,we proposed a robust and convenient strategy for deciphering the bioactive profile of natural products by mass spectral molecular networking combined with rapid bioassay.As a proof-of-concept,the strategy was applied to identify angiotensin converting enzyme(ACE)inhibitors of Fangjihuangqi decoction(FJHQD),a traditional medicine clinically used for the treatment of heart failure.The chemical profile of FJHQD was comprehensively revealed with the assistance of tandem mass spectral molecular networking,and a total of 165 compounds were identified.With characterized constituents,potential clinical applications of FJHQD were predicted by Bioinformatics Analysis Tool for Molecular mech ANism of Traditional Chinese Medicine,and a range of cardiovascular related diseases were significantly enriched.ACE inhibitory activities of FJHQD and its constituents were then investigated with an aggregation-induced emission based fluorescent probe.FJHQD exhibited excellent ACE inhibitory effects,and a bioactive molecular network was established to elucidate the ACE inhibitory profile of constituents in FJHQD.This bioactive molecular network provided a panoramic view of FJHQD’s ACE inhibitory activities,which demonstrated that flavones from Astragali Radix and Glycyrrhizae Radix et Rhizoma,saponins from Astragali Radix,and sesquiterpenoids from Atractylodis Macrocephalae Rhizoma were principal components responsible for this effect of FJHQD.Among them,four novel ACE inhibitors were the first to be reported.Our study indicated that the proposed strategy offers a useful approach to uncover the bioactive profile of traditional medicines and provides a pragmatic workflow for exploring bioactive components.

关键词： Bioactive profile Bioactive molecular network Fangjihuangqi decoction Angiotensin converting enzyme inhibitors

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Multimodal Identification by Transcriptomics and Multiscale Bioassays of Active Components in Xuanfeibaidu Formula to Suppress Macrophage-Mediated Immune Response

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Engineering 2023年第1期20卷 63-76页

作者： Lu Zhao Hao Liu Yingchao Wang Shufang Wang Dejin Xun Yi Wang Yiyu Cheng Boli Zhang Pharmaceutical Informatics Institute College of Pharmaceutical SciencesZhejiang UniversityHangzhou 310058China State Key Laboratory of Component-Based Chinese Medicine Tianjin University of Traditional Chinese MedicineTianjin 301617China

Xuanfeibaidu Formula (XFBD) is a Chinese medicine used in the clinical treatment of coronavirus disease 2019 (COVID-19) patients. Although XFBD has exhibited significant therapeutic efficacy in clinical practice, its underlying pharmacological mechanism remains unclear. Here, we combine a comprehensive research approach that includes network pharmacology, transcriptomics, and bioassays in multiple model systems to investigate the pharmacological mechanism of XFBD and its bioactive substances. High-resolution mass spectrometry was combined with molecular networking to profile the major active substances in XFBD. A total of 104 compounds were identified or tentatively characterized, including flavonoids, terpenes, carboxylic acids, and other types of constituents. Based on the chemical composition of XFBD, a network pharmacology-based analysis identified inflammation-related pathways as primary targets. Thus, we examined the anti-inflammation activity of XFBD in a lipopolysaccharide-induced acute inflammation mice model. XFBD significantly alleviated pulmonary inflammation and decreased the level of serum proinflammatory cytokines. Transcriptomic profiling suggested that genes related to macrophage function were differently expressed after XFBD treatment. Consequently, the effects of XFBD on macrophage activation and mobilization were investigated in a macrophage cell line and a zebrafish wounding model. XFBD exerts strong inhibitory effects on both macrophage activation and migration. Moreover, through multimodal screening, we further identified the major components and compounds from the different herbs of XFBD that mediate its anti-inflammation function. Active components from XFBD, including Polygoni cuspidati Rhizoma, Phragmitis Rhizoma, and Citri grandis Exocarpium rubrum, were then found to strongly downregulate macrophage activation, and polydatin, isoliquiritin, and acteoside were identified as active compounds. Components of Artemisiae annuae Herba and Ephedrae Herba were found to substantially inhibit en

关键词： Xuanfeibaidu Formula Multimodal identificati on Inflammation Macrophage activation Macrophage migration

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Discussion on several statistical problems in establishing quality standards of standard decoctions

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Chinese Herbal Medicines 2022年第1期14卷 36-47页

作者： Shishi Gu Peiying Lin Runling Ou Junlin Guo Xingchu Gong institute of pharmaceutical informatics College of Pharmaceutical SciencesZhejiang UniversityHangzhou 310058China Graduate School of Tianjin University of Traditional Chinese Medicine Tianjin 300193China

Since 2016,a number of studies have been published on standard decoctions used in Chinese medicine.However,there is little research on statistical issues related to establishing the quality standards for standard decoctions.In view of the currently established quality standard methods for standard decoctions,an improvement scheme is proposed from a statistical perspective.This review explores the requirements for dry matter yield rate data and index component transfer data for the application of two methods specified in‘‘Technical Requirements for Quality Control and Standard Establishment of Chinese Medicine Formula Granules,"which include the average value plus or minus three times the standard deviation (■±3SD) or 70%to 130%of the average value (■±30%■).The square-root arcsine transformation method is used as an approach to solve the problem of unreasonable standard ranges of standard decoctions.This review also proposes the use of merged data to establish a standard.A method to judge whether multiple sets of standard decoction data can be merged is also provided.When multiple sets of data have a similar central tendency and a similar discrete tendency,they can be merged to establish a more reliable quality standard.Assuming that the dry matter yield rate and transfer rate conform to a binomial distribution,the number of batches of prepared slices that are needed to establish the standard decoction quality standard is estimated.It is recommended that no less than 30 batches of prepared slices should be used for the establishment of standard decoction quality standards.

关键词： merging multiple sets of data method application conditions number of batches quality standard square-root arcsine transformation standard decoction

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基于近红外光谱法的党参醇沉上清液中多种成分的同时定量（英文）

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Journal of Zhejiang University-Science B(Biomedicine & Biotechnology) 2017年第5期18卷 383-392页

作者： Yu LUO Wen-long LI Wen-hua HUANG Xue-hua LIU Yan-gang SONG Hai-bin QU Pharmaceutical Informatics Institute Zhejiang UniversityHangzhou 310058China Livzon(Group)Limin pharmaceutical Factory Shaoguan 512028China

目的:建立党参醇沉上清液中多指标的快速近红外光谱分析法,帮助实现党参醇沉中间体的实时放行检测。创新点:采用近红外光谱技术建立党参醇沉过程中间体的质控方法,实现醇沉上清液中4种关键质量属性的同时定量。方法:将近红外光谱技术与... 详细信息

目的:建立党参醇沉上清液中多指标的快速近红外光谱分析法,帮助实现党参醇沉中间体的实时放行检测。创新点:采用近红外光谱技术建立党参醇沉过程中间体的质控方法,实现醇沉上清液中4种关键质量属性的同时定量。方法:将近红外光谱技术与多变量数据处理相结合,在建模样本制备中,通过实验设计的方法引入过程参数的波动(表1和表2),先浓缩后稀释的方法进一步扩大样品浓度范围,以模型预测能力为指标选择了最优的预处理方法、建模波段和回归算法,得到4个指标的最佳回归模型。结论:实现了党参醇沉上清液中4类指标的近红外光谱快速分析法,所建党参炔苷、总黄酮、色素和固含量模型的预测均方根误差(RMSEP)值分别为1.22μg/ml、10.50μg/ml、1.43μg/ml和0.433%。

关键词：近红外光谱法党参醇沉实时放行检测多成分定量

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Optimization of micellar electrokinetic capillary chromatography method using central composite design for the analysis of components in Yangwei granule

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Journal of Zhejiang University-Science B(Biomedicine & Biotechnology) 2011年第3期12卷 193-200页

作者： Shu-fang WANG Hai-yan FANG Hai-bin QU Pharmaceutical Informatics Institute Zhejiang University Hangzhou 310058 China

Central composite design(CCD),together with multiple linear regression,was successfully used to optimize the electrophoretic buffer system of micellar electrokinetic capillary chromatography(MEKC) for the determination of albiflorin,paeoniflorin,liquiritin,and glycyrrhizic acid in the traditional Chinese medicine(TCM) prescription,Yangwei granule.Concentrations of sodium deoxycholate(SDC) and borate,and proportions of ammonia,acetonitrile,and methanol were optimized.The total resolutions of peaks between the analytes and their adjacent peaks in real samples were integrated into the evaluation index of separation efficiency.The optimum electrophoretic buffer contained 80 mmol/L SDC,20 mmol/L borate,5%(v/v) methanol,0.5%(v/v) ammonia,and 5%(v/v) acetonitrile.The correlation coefficients(R 2 ) between the peak areas and the corresponding concentrations of analytes were greater than 0.9956.The limits of detection(LODs) (S/N=3) of the analytes were 0.97-4.00μg/ml.The results indicate the superiority of CCD in optimizing the separation conditions of complex samples such as TCM prescriptions.

关键词： Micellar electrokinetic capillary chromatography Traditional Chinese medicine Central composite design Yangwei granule

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