MOLECULES
·
2020
·Vol. 25
·期 5
·1082
·
IF 3.267
Limin Li,Bin Hao,Yulong Zhang,Shen Ji,Guixin Chou
Militarine, a natural glucosyloxybenzyl 2-isobutylmalate, isolated fromBletilla striata, was reported with a prominent neuroprotective effect recently. The limited information on the metabolism of militarine impedes comprehension of its biological actions and pharmacology. This study aimed to investigate the metabolite profile and the distribution of militarine in vivo, which help to clarify the action mechanism further. A total of 71 metabolites (57 new metabolites) in rats were identified with a systematic method by ultra-high-performance liquid chromatography combined with quadrupole time-of-flight tandem mass spectrometry (UPLC-Q-TOF-MS/MS). The proposed metabolic pathways of militarine include hydrolyzation, oxidation, glycosylation, esterification, sulfation, glucuronidation and glycine conjugation. Militarine and its metabolites were distributed extensively in the treated rats. Notably, six metabolites of militarine were identified in cerebrospinal fluid (CSF), which were highly consistent with the metabolites after oral administration of gastrodin in rats. Among the metabolites in CSF, five of them were not reported before. It is the first systematic metabolic study of militarine in vivo, which is very helpful for better comprehension of the functions and the central nervous system (CNS) bioactivities of militarine. The findings will also provide an essential reference for the metabolism of other glucosylated benzyl esters of succinic, malic, tartaric and citric acids.Keywords:militarine;metabolite identification;metabolic profiles;UPLC-Q-TOF-MS/MS
研究领域:
药理学
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分析化学
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产品关联
DOI
PubMed
高影响因子
Journal of Chemistry
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2021
·
IF 2.506
Xinxin Chen,Junmao Li,Renyikun Yuan,Youqiong Zhuo,Yangling Chen,Chenwei Zhang,Ming Chen,Hong-Wei Gao,Zhenjie Liu,Yulin Feng,Zheng-Tao Wang,Shilin Yang
Ilicis Rotundae Cortex (IRC) consists of the bark of Ilex rotunda Thunb, and its chemical constituents mainly include flavonoid glycosides, phenols, and triterpenoid saponins. In this study, a preliminary analysis was performed to identify and obtain the chemical components from IRC to better control the quality of the medicinal materials and provide a chemical basis for the study of the efficacy of the active components. Simple and efficient sample pretreatment and ultrasonic-assisted extraction methods were used to analyze the mass spectrum fragments and fracture modes in the anion mode by UPLC-Q-TOF-MS/MS. Using a two-step strategy, the neutral loss, diagnostic ions, and characteristic fragments were studied to screen diverse skeletons and substitutions, and the possible compounds were identified by comparison with databases. The representative compounds were compared with the standard, and the mass spectrogram was found to match perfectly. Thus, our findings reveal that this method is feasible and reliable and can be used to analyze the chemical components of IRC. We identified 105 compounds, including 22 triterpenoid saponins, 15 chlorogenic acids, 33 phenylpropanoids and phenylpropanosides, 3 iridoids, 1 flavonoid, 10 lignans, 12 glycosides, and 9 other compounds. This method lays the foundation for further elucidating the pharmacodynamics of IRC and provides a practical method for the identification of IRC.
研究领域:
中药学
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分析化学
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产品关联
DOI
高影响因子
Current Pharmaceutical Analysis
·
2019
·Vol. 15
·期 6
·580-591
·
IF 0.829
Yu Dandan,Liang Xianrui
Introduction: The root of Millettia speciosa Champ. (Leguminosae) is one of the wellknown traditional Chinese medicines abundant in phenolic compounds and plays important roles in the treatment of pain or numbness of the joints, blood deficiency sallow, chronic bronchitis and chronic
hepatitis. Objective: An ultra-high performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS/MS) based chemical profiling approach was established for the separation and characterization of isoflavonoids in the roots of Millettia speciosa
Champ. Methods: The roots of Millettia speciosa Champ. were prepared by ethanol extraction followed by further extraction with chloroform. The extracts were analyzed by UPLC-Q-TOF-MS in positive and negative electrospray ion modes at different Collision Energy (CE) values. Results:
A total of 48 components were simultaneously detected, of which 38 components, including 21 isoflavones, 4 phenolic acids, 4 isoflavanones, 2 phenolic aldehydes, 2 flavanones, 1 aliphatic acid, 1 chalcone, 1 flavonol, 1 isoflavane and 1 pterocarpan were unambiguously identified or tentatively
assigned based on the retention time, UV spectra, characteristic molecular ions, MS/MS fragmentation data and reference standards. The isomers of isoflavonoids were distinguished using accurate mass, the diagnostic fragmentations of C-ring and UV spectra. The major diagnostic fragment ions
of isoflavonoids were observed and the corresponding fragmentation pathways were proposed. Conclusion: This investigation provides important analysis data for further quality control, pharmacological and toxicological research on Millettia speciosa Champ.
研究领域:
植物化学
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药学
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分析化学
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DOI
高影响因子
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
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2023
·
IF 3
Jing Zhang,Wenyuan Li,Luming Xie,Changfeng Zhong,Changmei Wang,Lin Chen,Yifan Feng,Xia Wu
To provide the basis for further development and research of drugs, non-clinical pharmacokinetics studies were conducted on HM475, which is composed of natural active molecules honokiol and metformin through cyclization. In this paper, HM475 was studied from six aspects by gavage and intraperitoneal injection: 1) Acute toxicity of HM475 in rats, 2) Pharmacokinetic characteristics of HM475 in rats, 3) Distribution characteristics of HM475 in heart, liver, spleen, lung, and kidney, small intestine, fat and brain of rats, 4) Main metabolic pathways of HM475 in rats, 5) Excretion of HM475 in rats, 6) Determination of protein binding rate of HM475 in bovine plasma, rabbit plasma, and rat plasma. Acute toxicity of HM475 on SD rats was evaluated by maximum dose method. The metabolic analysis method of HM475 in rats was first established by UPLC-Q-TOF-MS/MS technology, and the pharmacokinetic characteristics of oral administration and intraperitoneal injection were studied. Experimental results showed that HM475 had no obvious acute toxicity. The absolute oral bioavailability of HM475 was 38.45 %, and the drug concentration in plasma was higher than that in tissues. Combined with the process characteristics of HM475 in vivo , it is inferred that HM475 has enterohepatic circulation. In this study, non-clinical pharmacokinetics were systematically studied to provide data support for the clinical pharmacokinetics and pharmacodynamics of HM475, to more accurately predict the pharmacokinetic behavior of HM475 in human body and provide scientific data for the compound to enter clinical research.
研究领域:
药理学
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毒理学
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分析化学
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药物开发
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产品关联
DOI
PubMed
高影响因子
FITOTERAPIA
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2022
·
IF 3.204
Jili Zou,Siran Wu,Bi Sheng,Jing An,Junhua Meng,Wang Xiong,Jiahan Tao,Wang Han,Lin Zhao,Hanlin Xu,Yonggang Chen
Objective: To investigate changes in the chemical composition of malts under different germination cycles and prepared with different processing methods, thus providing a reference for the clinical application of malt in disease treatment. Methods: Nine malt samples were analyzed by ultra-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS/MS), and the MS fragmentation pathway of 4 compounds (including hordenine , gramine , N -methyltyramine and catechin) were also analyzed. Results: By database comparison and literature search, we detected 31 compounds in raw barley and 33 compounds in both raw malt and roasted malt. Nonetheless, the most of these 33 compounds were detected higher contents in raw malt than in roasted malt. Besides, we detected 15 compounds in brown malt. At Day1 of germination, 31 compounds were detected in malt, without two alkaloids (representative: hordenine). At Day2–5, 33 compounds were detected, with different contents as shown by the peak area comparison; hordenine had a gradually increasing abundance; and nearly one third of the chemical components in barley increased gradually, one third decreased gradually, and one third tended to be stable. Conclusion: Malts under different germination cycles and prepared with different processing methods have varying active ingredients, and especially brown malt exhibits a serious loss of compounds. The tight association between the chemical composition and clinical application of malt offers a basis to the clinically scientific and reasonable selection of Chinese medicinal materials for treatment purposes.
研究领域:
药理学
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分析化学
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食品科学
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中药学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
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2022
·
IF 3.571
Yan Su,Lin Tao,Xiaoli Zhang,Xianjie Sheng,Qin Li,Wenying Fei,Tao Yin,An Kang,Jiye Aa,Guangji Wang
Dalitong Granules , a potent gastrointestinal motility promoting traditional Chinese medicine, is used to treat functional dyspepsia clinically. It shows good effect on alleviating gastrointestinal motility disorders and has a broad prospect of clinical application. However, there is no comprehensive study on its in vivo and in vitro chemical analysis. UPLC-Q-TOF-MS combined with the non-targeted characteristic filter analysis and in silico prediction strategies (NCFS) were used to deduce and identify the chemical components and in vivo metabolites in the bio-samples of rats following oral administration of Dalitong Granules . In this study, 108 chemical components were identified in Dalitong granules , including 50 flavonoids, 22 alkaloids, 13 terpenes, 11 organic acids, 10 coumarins and 2 volatile oils. In the plasma, tissue, urine and fecal samples of rats after administration of Dalitong granules , a total of 147 compounds were speculated (60 prototype compounds and 87 metabolites). The main metabolic pathways in vivo include methylation, demethylation, deglycosylation, hydrogenation, hydroxylation, sulfonation and glucuronidation as there are many flavonoids existing in Dalitong Granules . In conclusion, the chemical components and metabolites of Dalitong Granules were comprehensively identified by using a rapid and accurate analysis method, which laid a foundation for dissecting its bioactive substances. In addition, it provides a scientific basis for the in-depth study of the material basis of Dalitong Granules efficacy and its further comprehensive development and utilization.
研究领域:
药理学
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分析化学
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中药学
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代谢组学
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产品关联
DOI
PubMed
高影响因子
Food & Function
·
2025
·
IF 5.4
Jiapan Gan,Jiayan Xie,Xin Xu,Jiahao Ai,Sisi He,Jiafen Zou,Qiang Yu,Hongli Jin,yanfang liu,Xinmiao Liang
ZhangTouHong (ZTH), highly valuable edible-medicinal resource rich in bioactive flavonoids, lack of chemical composition and biological activities studies. In this work, a preparation process was developed to prepare flavonoid multi-components (FMC) from ZTH, which showed high efficiency and specificity, and increased total flavonoid content by 4.62-fold. Based on UPLC- Q-TOF- MS/MS and molecular networks, the FMC in ZTH were identified for the first time, with a total of 48 flavonoid compounds identified, including 3 potential new compounds. Moreover, the verification results of anti-aging activity demonstrated that FMC have excellent antioxidant activity and anti-aging capacity, extending nematodes lifespan by 21.65% and survival time of oxidative stress nematodes by 35.71%. In summary, this study established an efficient and scalable preparation process for preparing bioactive flavonoid components, and for the first time verified the anti-aging effect of ZTH FMC, providing the scientific basis for deep development and industrial application of this characteristic citrus resource.
研究领域:
天然产物化学
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药用植物学
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分子生物学
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抗衰老研究
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食品科学
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分析化学
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产品关联
DOI
PubMed
高影响因子
FOOD CHEMISTRY
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2022
·
IF 9.231
Shiye Lin,Haolin Zhang,Jesus Simal-Gandara,Ka-Wing Cheng,Mingfu Wang,Hui Cao,Jianbo Xiao
Quercetin is one of most important flavonoids in foods with multi-benefits for human health. The thermal processing is the main food processing approach. Here, the stability of quercetin in boiling water (100 °C) was investigated by UPLC-Q-TOF-MS-MS. With the increasing boiling time, quercetin gradually degraded, and the initial degradation time is 17.57 min and the half-degradation time is 169.72 min. The degradation mechanisms included oxidation, hydroxylation and nucleophilic attack cleavage. Combining the retention time and characteristic fragment ion information of the corresponding standards, the degraded products of quercetin in boiling water were identified as 3,4-dihydroxyphenylglyoxylate, 1,3,5-trihydroxybenzene, 3,4,5-trihydroxybenzoic acid and 2,4,6-trihydroxybenzoic acid. Moreover, 2,3-dihydro-2,3′,4′,5,7-pentahydroxy-3-oxoflavone, quercetin dimers and quinones were also formed.
研究领域:
食品科学
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分析化学
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药理学
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DOI
PubMed
高影响因子
Frontiers in Pharmacology
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2022
·
IF 5.988
Hongda Liu,Le Yang,Chunlei Wan,Zhineng Li,Guangli Yan,Ying Han,Hui Sun,Xijun Wang
Insomnia, whether chronic or intermittent, is a common central nervous system disease. Ciwujia Tablet (CWT) is a well-known traditional Chinese medicine (TCM) made from the extract of Eleutherococcus senticosus (Rupr. & Maxim.) Maxim. This medication is commonly used for treating insomnia in China, but the lack of in-depth research focused on the chemical ingredients of CWT creates a gap in knowledge regarding its effective constituents against insomnia. Considering that the therapeutic material basis, targets, and pathways related to this drug have not been fully investigated by scholars in the field, the focus of this study is on identifying the chemical ingredients or structural characteristics of CWT by the UPLC-Q-TOF-MS/MS technique. Besides, concepts of network pharmacology were also used to investigate the targets and pathways of CWT. An insomnia rat model was established by intraperitoneal injection of p-chlorophenylalanine, and the results were verified through various experiments. A total of 46 ingredients were identified in CWT, such as eleutheroside B, eleutheroside E, isofraxidin, and chlorogenic acid. Among them, 17 ingredients with good solubility, favorable gastrointestinal absorption, and high bioavailability were selected for network pharmacological analysis. It was concluded that CWT participated in the regulation of neurotransmitter levels, modulation of ion transport, neurotransmitter receptor activity, synaptic transmission, dopaminergic transmission and other essential processes. Results from the animal experiments showed that CWT can increase the content of inhibitory neurotransmitters 5-HT and GABA in the brain, reduce the synthesis of excitatory escalating transmitters DA and NE, shorten the sleep latency and prolong the sleep duration of insomnia rats. Furthermore, CWT could significantly alleviate the symptoms of insomnia in model rats. Identifying the chemical ingredients of CWT in this experiment is of great significance for exploring its potential curative effects, which provides a solid basis for further understanding the therapeutic value of this medication.
研究领域:
药理学
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中医药学
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神经科学
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分析化学
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DOI
PubMed
高影响因子
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
·
2022
·Vol. 23
·期 23
·14903
·
IF 6.208
Henan Shi,Zhuqing Wang,Fujie Xu,Jialin Li,Jing Li,Manyuan Wang
In 1972, Nobel laureate Youyou Tu’s research team conducted clinical trials on the dried material ofArtemisia annuaL. from Beijing extracted by ether and then treated with alkali (called “ether neutral dry”), which showed that artemisinin was not the only antimalarial component contained. The biosynthesis of sesquiterpenoids inA. annuahas increased exponentially after unremitting cultivation efforts, and the plant resources are now quite different from those in the 1970s. In consideration of emerging artemisinin resistance, it is of great theoretical and practical value to further study the antimalarial activity ofA. annuaand explore its causes. The purpose of this study is to clarify scientific questions, such as “What ingredients are synergistic with artemisinin inA. annua?”, and “Are there non-artemisinin antimalarial ingredients inA. annua?”. In this paper, Beijing wildA. annuawas used as a control and two representative cultivation species ofA. annuawere selected to evaluate the antimalarial activity of the herbal medicine. The antimalarial activity of different extracts on mice was studied using the Peters’ four-day suppressive test. UPLC-Q-TOF-MS was used to obtain mass spectrum data for all samples, and a UNIFI platform was used for identification. A multivariate statistical method was used to screen the different compounds with positive correlations. The antimalarial activity of different components from the ether extract and alkali treatments was determined and antimalarial components other than artemisinin were obtained. A total of 24 flavonoids, 68 sesquiterpenoids and 21 other compounds were identified. Compounds associated with differential antimalarial activity were identified. The material basis for the antimalarial activity ofA. annuawas clarified. The antimalarial components ofA. annuainclude two categories: first, artemisinin and non-artemisinin antimalarial active components, of which the non-artemisinin antimalarial active components may include 5α-hydroperoxy-eudesma-4(15),11-diene; second, several antimalarial synergistic ingredients inA. annua, including arteanniun B, arteanniun B analogues and polymethoxy flavonoids.Keywords:Artemisia annuaL.;synergistic effect;antimalarial;UPLC-Q-TOF-MS;OPLS-DA
研究领域:
药理学
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代谢组学
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药物化学
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植物科学
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DOI
PubMed
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
·
2023
·
IF 3.4
Shu Chen,Li Liu,Hong-Xia Jiang,Qun Sun,Liang Zhang,Jian-Qun Liu,Li-Fang Liu
Tripterygium wilfordii (TW), a well-known traditional Chinese medicine , was widely used in the treatment of autoimmune disorders and inflammatory diseases . However, the clinical use of TW was limited by severe toxicities, such as hepatotoxicity and nephrotoxicity . Our previous studies indicated that roasting was an effective approach for reducing TW-induced toxicity. After roasting, celastrol was completely decomposed, partially converted into 1-hydroxy-2,5,8-trimethyl-9-fluorenone and the total alkaloids content were significantly reduced. However, the detoxication mechanisms of roasting on TW were poorly unknown. This study aimed to explore the toxicity and detoxification mechanisms of TW after roasting based on urine metabolomics. Promising biomarkers were evaluated by multiple comparison analyses. Sixteen toxicity biomarkers were identified between control group and total extract group. Twelve toxicity biomarkers were identified between control group and total alkaloids group. Eight toxicity biomarkers were identified between control group and celastrol group. These metabolites were mainly involved in seven metabolic pathways, summarized as pentose and glucuronate interconversions, lipid metabolism (sphingolipid metabolism, glycerophospholipid metabolisms, fatty acid biosynthesis and steroid hormone biosynthesis) and amino acid metabolism (taurine and hypotaurine metabolism, tryptophan metabolism). After roasting, the toxicities of total extract, total alkaloids and celastrol were relieved by ameliorative serum parameters and pathological changes in hepatic and renal tissues which revealed that the reduction of celastrol and total alkaloids played important roles in the detoxification of roasting on TW. Furthermore, roasting regulated the levels of fourteen potential biomarkers in the total extract group, ten potential biomarkers in the total alkaloids group and seven candidate biomarkers in the celastrol group to normal levels. Biological pathway analysis revealed that roasting may ameliorate TW-induced metabolic disorders in pentose and glucuronate interconversions, lipid metabolism and amino acid metabolism. This study provided evidence for the application of roasting in TW.
研究领域:
中药学
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毒理学
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代谢组学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
MOLECULES
·
2026
·Vol. 31
·期 8
·1238
·
IF 5.1
Cui-Cui Sun,Yi-Ting Chen,Hai-Xia Xu,Yu-Xian Guo,Qing-Feng Zhang
The flowers ofSophora japonicaL. (SJF) andRobinia pseudoacaciaL. (RPF) are edible and similar in appearance. The chemical constituents of SJF and RPF were compared by UPLC-Q-TOF-MS/MS and HPLC analysis in this study. A total of 29 and 19 constituents were identified in SJF and RPF, respectively. Flavonoid glycosides were the main constituents found in both flowers. The main aglycon moieties found in SJF were quercetin, kaempferol and isorhamnetin, whereas acacetin and kaempferol were the main ones found in RPF. Additionally, the content of flavonoids in SJF was significantly higher than that in RPF, as determined by HPLC. Rutin was the most dominant flavonoid in SJF with a content range of 72.31~88.15 mg/g, followed by quercetin (13.05~20.30 mg/g). Kaempferol-di(rhamnoside)-hexoside was the most dominant flavonoid in RPF with a content range of 25.94~30.00 mg/g. The distinct flavonoid profiles indicated the chemical non-equivalence of SJF and RPF. Therefore, RPF should not be considered a direct substitute for SJF in herbal medicine without further pharmacological and clinical validation.
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DOI
PubMed
高影响因子
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