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Reveal the pharmacodynamic substances and mechanism of an edible medicinal plant Rhodiola crenulate in DSS-induced colitis through plasma pharmacochemistry and metabolomics

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Food Science and Human Wellness 2024年第4期13卷 2116-2131页

作者： Yu Peng Xiaoao Xiao Tingting Ji Xinyuan Wang Yixuan Xu Jianbo Xiao Hui Cao Zhiyong Chen Huifan Liu Yuanqing Gao Hongxun Tao Key laboratory of Cardiovascular and Cerebrovascular Medicine School of PharmacyNanjing Medical UniversityNanjing 211166China School of Food and Biological Engineering Jiangsu UniversityZhenjiang 212013China Department of Analytical Chemistry and Food Science Faculty of ScienceUniversity of VigoVigo 36310Spain CISPAC Fontan BuildingCity of CultureSantiago de Compostela 15707Spain Shaanxi Academy of Traditional Chinese Medicine Xi'an 710003China Guangdong Key laboratory of Science and Technology of Lingnan Specialty Food Zhongkai University of Agriculture and EngineeringGuangzhou 510550China State Key laboratory of Southwestern Chinese Medicine Resources Chengdu 610075China

Rhodiola crenulate is the edible medicinal herbal medicine widely used for altitude sickness in ***,our previous work has found that *** extract(RCE)could significantly improve the pathology associated with dextran sulfate sodium-induced ***,the current research aims to reveal the pharmacodynamic material basis of RCE,as well as its mechanism against *** chemical characterization of RCE was performed by UHPLC-HR-MS,through which a total of 88 constituents were ***,our results also found 29 constituents absorbed into blood and 8 metabolized absorbable *** decreased flavonoids prototype and the elevated sulfated products of phenols were observed under pathophysiological conditions of *** metabolomics study revealed that colitis caused the alternation of fatty acid metabolism,steroid hormone biosynthesis and bile acid ***,RCE could prevent colitis by improving fatty acid metabolism and secondary bile acid metabolism.

关键词： Rhodiola crenulate Colitis Chemical characterization Plasma pharmacochemistry Metabolomics

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Chinmedomics: A Powerful Approach Integrating Metabolomics with Serum pharmacochemistry to Evaluate the Efficacy of Traditional Chinese Medicine

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Engineering 2019年第1期5卷 60-68页

作者： Ai-Hua Zhang Hui Sun Guang-Li Yan Ying Han Qi-Qi Zhao Xi-Jun Wang National Chinmedomics research Center & Sino-America Chinmedomics Technology Collaboration Center & National TCM Key laboratory of Serum pharmacochemistry & laboratory of Metabolomics Department of Pharmaceutical Analysis Heilongjiang University of Chinese Medicine Harbin 150040 China

Evaluation of the efficacy of traditional Chinese medicines (TCMs) is an important prerequisite for discovering effective substances, lead compounds, and quality markers (Q markers). At present, there is an urgent need to develop a biological language that can act as abridge for the scientific elaboration of the efficacy of TCMs, and to further highlight the significant value of TCM. Chinese medicinal syndromes and formulae are two essential parts of TCM that directly relate to its efficacy. Syndromes and formulae have been taken as the research objects. The serum pharmacochemistry of the TCM approach with metabolomics were integrated to establish an innovative chinmedomics strategy, which is able to explore syndrome biomarkers and evaluate TCM efficacy in order to discover effective substances from TCMs. A great deal of concrete work in chinmedomics has already performed to bridge the gap between Chinese and Western medicine, and to provide a powerful approach to enhance the scientific value of TCM theory and clinical practice. This article summarizes the application of chinmedomics in identifying the candidate biomarkers of a syndrome and revealing the efficacy of the related formula. We also highlight the discovery of lead compounds and Q markers from TCMs.

关键词： Chinmedomics Serum pharmacochemistry of TCM Efficacy Metabolomics Syndrome Biomarkers Quality markers

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Natural alkaloids: basic aspects, biological roles, and future perspectives

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Chinese Journal of Natural Medicines 2014年第6期12卷 401-406页

作者： QIU Shi SUN Hui ZHANG Ai-Hua XU Hong-Ying YAN Guang-Li HAN Ying WANG Xi-Jun National TCM Key laboratory of Serum pharmacochemistry Heilongjiang University of Chinese Medicine

Natural products have gained popularity worldwide for promoting healthcare, as well as disease prevention. Alkaloids are important chemical compounds that serve as a rich reservoir for drug discovery. Several alkaloids isolated from natural herbs exhibit antiproliferation, antibacterial, antiviral, insecticidal, and antimetastatic effects on various types of cancers both in vitro and in vivo. This paper focuses on the naturally-derived alkaloids such as berberine, matrine, piperine, fritillarine, and rhynchophylline, etc., and summarizes the action mechanisms of these compounds. Based on the information in the literature that is summarized in this paper, the use of alkaloids as drugs is very promising, but more research and clinical trials are necessary before final recommendations on specific alkaloids can be made. Following this, it is hoped that as a result of this review, there will be a greater awareness of the excellent promise that natural alkaloids show for use in the therapy of diseases.

关键词： Natural product Alkaloids Biological roles Health benefits

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Integration of serum pharmacochemistry with network pharmacology to reveal the potential mechanism of Yangqing Chenfei formula(养清尘肺方) for the treatment of silicosis

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Journal of Traditional Chinese Medicine 2024年第4期44卷 784-793页

作者： HU Yuanyuan LIU Xinguang ZHAO Peng WU Jinyan YAN Xinhua HOU Runsu WANG Xiangcheng YANG Fan TIAN Xinrong LI Jiansheng Longhua Hospital Shanghai University of Traditional Chinese Medicine Shanghai University of Traditional Chinese Medicine Co-construction Collaborative Innovation Center for Chinese Medicine and Respiratory Diseases by Henan and Education Ministry of P.R.China Henan Key laboratory of Chinese Medicine for Respiratory Disease Henan University of Chinese Medicine

OBJECTIVE: To explore the mechanisms of Yangqing Chenfei formula(养清尘肺方, YCF) in the treatment of silicosis through a comprehensive strategy consisting of serum pharmacochemistry, network pharmacology analysis, and in vitro validation. METHODS: An ultrahigh-performance liquid chromatography-tandem mass spectrometry method was used to confirm the active components in YCF-medicated serum. Then, we obtained targets for active components and genes for silicosis from multiple databases. Furthermore, a protein-protein interaction network was constructed, and Kyoto Encyclopedia of Genes and Genomes pathway and biological process analyses were conducted to elucidate the mechanisms of YCF for the treatment of silicosis. Finally, we validated the important components and mechanisms in vitro. RESULTS: Altogether, 19 active components were identified from rat serum after YCF administration. We identified 724 targets for 19 components, which were mainly related to inflammation [phosphatidy linositol 3 kinase/protein kinase B, forkhead box O, hypoxia inducible factor, and T-cell receptor signaling pathway, nitric oxide biosynthetic process], fibrotic processes [vascular endothelial growth factor signaling pathway, extracellular signal regulated kinase(ERK) 1 and ERK2 cascade, smooth muscle cell proliferation], and apoptosis(negative regulation of apoptotic process). In addition, 218 genes for silicosis were identified and were mainly associated with the inflammatory response and immune process [cytokine-cytokine receptor interaction, tumor necrosis factor alpha(TNF-α), toll-like receptor, and nucleotide binding oligomerization domain-like receptor signaling pathway]. Taking an intersection of active component targets and silicosis genes, we obtained 61 common genes that were mainly related to the inflammatory response and apoptosis, such as the phosphatidylinositol-3-kinase/protein kinase B signaling pathway, mitogen activated protein kinases signaling pathway, TNF signaling pathw

关键词： Yangqing Chenfei formula network pharmacology serum pharmacochemistry silicosis validation study

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Novel chinmedomics strategy for discovering effective constituents from ShenQiWan acting on ShenYangXu syndrome

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Chinese Journal of Natural Medicines 2016年第8期14卷 561-581页

作者： ZHOU Xiao-Hang ZHANG Ai-Hua WANG Liang TAN Yun-Long GUAN Yu HAN Ying SUN Hui WANG Xi-Jun National TCM Key laboratory of Serum pharmacochemistry Sino-US Chinmedomics Technology Cooperation Center Research Center of Chinmedomics (State Administration of TCM) Laboratory of Metabolomics Department of Pharmaceutical Analysis Heilongjiang University of Chinese Medicine

Elucidation of the efficacy of traditional Chinese medicine(TCM) is of importance for scientists of modern medicine to understand the value of TCM clinical experience, and it is necessary to have a biological language to scientifically describe the efficacy of TCM. With this background,Chinmedomics has been proposed by our team, which includes integrating serum pharmacochemistry and metabolomics technology, defining theory and research methods for expressing the efficacy of TCMs based on the biomarkers discovery of TCM syndrome and elucidating the efficacy of TCM formulae, discovering effective constituents, and finally elucidating the scientific value of TCM. In the present study, the innovative chinmedomics strategy was conducted to evaluate the therapeutic effects of Shen Qi Wan(SQW) acting on Shen Yang Xu(kidney-yang deficiency syndrome, KYDS). We analyzed the urine metabolic trajectory between the model and control groups, and identified the biomarkers by the multivariate analysis. We found that SQW caused significant restoration of abnormal metabolism of KYDs. Using the method of metabolomics, 17 potential urine biomarkers were analyzed through 4 repeated tests in our serial studies on SQW and KYDS. Under the premise of therapeutic efficacy, a total of 56 peaks were tentatively characterized in vivo by the use of serum pharmacochemistry. Correlation analysis between marker metabolites and in vivo constituents of SQW showed that 28 compositions had a close relationship with urine biomarkers of therapeutic effects, whichmight play a key role in the therapeutic effect of SQW. These compounds were imported into an online database to predict their targets. Twenty-three important potential targets were identified, which were related to the metabolism of steroid hormone, tryptophan utilization, and thyroid hormone. In conclusion, chinmedomics is a useful strategy for discovery of potentially effective constituents from complex TCM formulae.

关键词： Chinmedomics ShenQiWan ShenYangXu syndrome Metabolomics Serum pharmacochemistry

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Hypolipidemic activity and mechanism of active components of Dracocephalum moldavica L. tea

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Food Science and Human Wellness 2024年

作者： Siqi Li Qinyu Li Na Zhang Minhui Li Inner Mongolia Autonomous Region Hospital of Traditional Chinese Medicine Inner Mongolia Traditional Chinese and Mongolian Medical research Institute Department of Pharmacy Baotou Medical College

Hyperlipidemia is associated with many diseases and considered the main contributing factor in the development of metabolic syndrome. The traditional Mongolian medicine Dracocephalum moldavica L. (D. moldavica) is commonly consumed as a tea (non-Camellia tea) for the prevention and treatment of coronary heart disease， hypertension， atherosclerosis， and other diseases. Here， we attempted to investigate the hypolipidemic activity and mechanisms underlying the active components of D. moldavica. First， the mechanism underlying the lipid accumulation-reducing effects of the D. moldavica ethanol extract was determined using in vitro experiments， and four polar fractions were screened for activity. Then， the effect of the ethyl acetate fraction of D. moldavica (EAD) on lowering blood lipid was confirmed in vivo. The combination of network pharmacological and serum pharmacochemistry analyses showed that apigenin， luteolin， and naringenin of EAD existed in prototype form in the drug-containing serum of rats. We also determined the content of the three active ingredients in EAD. Finally， in vitro experiments showed that apigenin， luteolin， and naringenin improved oleic acid-induced lipid accumulation in HepG2 cells by regulating the PPAR signaling pathway (PPARα， CPT1， and FABP3). Our findings provide mechanistic insights and application prospects for the prevention and treatment of hypolipidemia using D. moldavica.

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UPLC-Q-TOF/MS-based metabolomic studies on the toxicity mechanisms of traditional Chinese medicine Chuanwu and the detoxification mechanisms of Gancao, Baishao, and Ganjiang

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Chinese Journal of Natural Medicines 2015年第9期13卷 687-698页

作者： DONG Hui YAN Guang-Li HAN Ying SUN Hui ZHANG Ai-Hua LI Xian-Na WANG Xi-Jun National TCM Key laboratory of Serum pharmacochemistry Laboratory of Metabolomics and Chinmedomics Department of Pharmaceutical Analysis Heilongjiang University of Chinese Medicine

Chuanwu(CW), a famous traditional Chinese medicine(TCM) from the mother roots of Aconitum carmichaelii Debx..(Ranunculaceae), has been used for the treatment of various diseases. Unfortunately, its toxicity is frequently reported because of its narrow therapeutic window. In the present study, a metabolomic method was performed to characterize the phenotypically biochemical perturbations and potential mechanisms of CW-induced toxicity. Meanwhile, the expression level of toxicity biomarkers in the urine were analyzed to evaluate the detoxification by combination with Gancao(Radix Glyeyrrhizae, CG), Baishao(Radix Paeoniae Alba, CS) and Ganjiang(Rhizoma Zingiberis, CJ), which were screened from classical TCM prescriptions. Urinary metabolomics was performed by UPLC-Q-TOF-HDMS, and the mass spectra signals of the detected metabolites were systematically analyzed using pattern recognition methods. As a result, seventeen biomarkers associated with CW toxicity were identified, which were associated with pentose and glucuronate interconversions, alanine, aspartate, and glutamate metabolism, among others. The expression levels of most toxicity biomarkers were effectively modulated towards the normal range by the compatibility drugs. It indicated that the three compatibility drugs could effectively detoxify CW. In summary, our work demonstrated that metabolomics was vitally significant to evaluation of toxicity and finding detoxification methods for TCM.

关键词：药学药剂学调剂学剂型

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High-throughput metabolomics reveals the perturbed metabolic pathways and biomarkers of Yang Huang syndrome as potential targets for evaluating the therapeutic effects and mechanism of geniposide

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Frontiers of Medicine 2020年第5期14卷 651-663页

作者： Heng Fang Aihua Zhang Xiaohang Zhou Jingbo Yu Qi Song Xijun Wang National Chinmedomics research Center Sino-America Chinmedomics Technology Collaboration CenterNational TCM Key Laboratory of Serum PharmacochemistryLaboratory of MetabolomicsDepartment of Pharmaceutical AnalysisHeilongjiang University of Chinese MedicineHarbin 150040China State Key laboratory of Quality research in Chinese Medicine Macao University of Science and TechnologyAvenida Wai LongTaipaMacao 519020China

High-throughput metabolomics can clarify the underlying molecular mechanism of diseases via the qualitative and quantitative analysis of *** study used the established Yang Huang syndrome(YHS)mouse model to evaluate the efficacy of geniposide(GEN).Urine metabolic data were quantified by ultraperformance liquid chromatography-tandem mass *** non-target screening of the massive biological information dataset was performed,and a total of 33 metabolites,including tyramine glucuronide,aurine,and L-cysteine,were identified relating to *** differential metabolites directly participated in the disturbance of phase I reaction and hydrophilic transformation of ***,they were completely reversed by ***,as the auxiliary technical means,we also focused on the molecular prediction and docking results in network pharmacological and integrated analysis *** used integrated analysis to communicate the multiple results of metabolomics and network *** study is the first to report that GEN indirectly regulates the metabolite“tyramine glucuronide”through its direct effect on the target heme oxygenase 1 in ***,heme oxygenase-1,a prediction of network pharmacology,was the confirmed metabolic enzyme of phase I reaction in *** study indicated that the combination of high-throughput metabolomics and network pharmacology is a robust combination for deciphering the pathogenesis of the traditional Chinese medicine(TCM)syndrome.

关键词： metabolomics liquid chromatography-mass spectrometry metabolites metabolic pathways

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YPD-30, a prodrug of YPD-29B, is an oral small-molecule inhibitor targeting PD-L1 for the treatment of human cancer

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Acta Pharmaceutica Sinica B 2022年第6期12卷 2845-2858页

作者： Fangfang Lai Ming Ji Lei Huang Yunchen Wang Nina Xue Tingting Du Kai Dong Xiaoqing Yao Jing Jin Zhiqiang Feng Xiaoguang Chen Department of Pharmacology State Key Laboratory of Bioactive Substances and Functions of Natural MedicinesInstitute of Materia MedicaChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100050China Department of pharmacochemistry Institute of Materia MedicaChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijing 100050China Tianjin Chase Sun Pharmaceutical Co. Ltd.Tianjin 300170China

PD-1 and PD-L1 antibodies have brought about extraordinary clinical benefits for cancer patients,and their indications are expanding ***,most PD-1/PD-L1 agents are administered intravenously,which may be uncomfortable for some cancer ***,we develop a novel oral-delivered small molecular,YPD-29B,which specifically targets human *** data suggested that YPD-29B could potently and selectively block the interaction between PD-L1 and PD-1,but did not inhibit any other immune ***,YPD-29B induced human PD-L1 dimerization and internalization,which subsequently activated T lymphocytes and therefore overcomes immunity tolerance in ***-29B was modified as the YPD-30 prodrug to improve *** humanized mice with human PD-1 xenografts of human PD-L1 knock-in mouse MC38 cancer cells,we demonstrated that YPD-30 exhibited significant antitumor activity and was well tolerated in *** together,our results indicate that YPD-30 serves as a promising therapeutic candidate for anti-human PD-L1 cancer immunotherapy.

关键词： PD-L1 Small molecular inhibitor Prodrug Immune checkpoints Cancer immunotherapy

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A Clinical and Animal Experiment Integrated Platform for Small-Molecule Screening Reveals Potential Targets of Bioactive Compounds from a Herbal Prescription Based on the Therapeutic Efficacy of Yinchenhao Tang for Jaundice Syndrome

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Engineering 2021年第9期7卷 1293-1305页

作者： Hui Xiong Ai-Hua Zhang Ya-Jing Guo Xiao-Hang Zhou Hui Sun Le Yang Heng Fang Guang-Li Yan Xi-Jun Wang National Chinmedomics research Center&National TCM Key laboratory of Serum pharmacochemistry Department of Pharmaceutical AnalysisHeilongjiang University of Chinese MedicineHarbin 150040China State Key laboratory of Quality research in Chinese Medicine Macao University of Science and TechnologyMacao 999078China National Engineering laboratory for the Development of Southwestern Endangered Medicinal Materials Guangxi Botanical Garden of Medicinal PlantNanning 530023China

A herbal prescription in traditional Chinese medicine(TCM)has great complexity,with multiple components and multiple targets,making it extremely challenging to determine its bioactive *** Tang(YCHT)has been extensively used for the treatment of jaundice *** many studies have examined the efficacy and active ingredients of YCHT,there is still a lack of an in-depth systematic analysis of its effective components,mechanisms,and potential targets—especially one based on clinical *** study established an innovative strategy for discovering the potential targets and active compounds of YCHT based on an integrated clinical and animal experiment *** serum metabolic profiles and constituents of YCHT in vivo were determined by ultra-performance liquid chromatography–quadrupole time-of-flight mass spectrometry(UPLC-Q-ToF-MS)-based metabolomics combined with a serum pharmacochemistry ***,a compound–target–pathway network was constructed and analyzed by network pharmacology and ingenuity pathway analysis(IPA).We found that eight active components could modulate five key *** key targets were further verified by enzyme-linked immunosorbent assay(ELISA),which indicated that YCHT exerts therapeutic effects by targeting cholesterol 7a-hydroxylase(CYP7A1),multidrug-resistance-associated protein 2(ABCC2),multidrug-resistance-associated protein 3(ABCC3),uridine diphosphate glucuronosyl transferase 1A1(UGT1A1),and farnesoid X receptor(FXR),and by regulating metabolic pathways including primary bile acid biosynthesis,porphyrin and chlorophyll metabolism,and biliary *** main effective compounds were discovered and correlated with the key targets and *** this way,we demonstrate that this integrated strategy can be successfully applied for the effective discovery of the active compounds and therapeutic targets of an herbal prescription.

关键词： Efficacy Bioactive compound Small molecule Targets Herbal medicine Metabolomics

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