Phytochemical Analysis最新文献

{"title":"Determination of Veratrum alkaloid contents in three Veratrum species by HPLC-MS/MS.","authors":"Julia Siegle, Jörg Pietsch","doi":"10.1002/pca.3401","DOIUrl":"10.1002/pca.3401","url":null,"abstract":"<p><strong>Introduction: </strong>Veratrum alkaloids have gained attention due to their toxic effects and potential pharmaceutical applications, particularly in cancer and cardiology. Over 200 alkaloids are found in species of the Veratrum genus. The alkaloid composition and concentrations can greatly vary in plants depending on factors like species, plant part, location, season, weather, or nutrients.</p><p><strong>Objective: </strong>This study aims an analytical approach to analyze and quantify Veratrum alkaloids in different plant parts of Veratrum species. The purpose is to contribute essential alkaloid concentration data for future research on the pharmacological and toxicological aspects of Veratrum alkaloids.</p><p><strong>Methods: </strong>This study focuses on five Veratrum alkaloids (cevadine, jervine, protoveratrine A, veratramine, and veratridine) in three Veratrum species (Veratrum album L., Veratrum californicum Durand, and Veratrum nigrum L.) collected from four German botanical gardens (Dresden, Leipzig, Marburg, and Schellerhau). A liquid-liquid extraction method and a sensitive high-performance liquid chromatography coupled with tandem mass spectrometry (HPLC-MS/MS) method operating in multiple reaction monitoring (MRM) mode were applied for the alkaloid determination.</p><p><strong>Results: </strong>Quantification revealed varying alkaloid concentrations among plant parts and Veratrum species in the μg/g to mg/g range. Protoveratrine A exhibited the highest content, while veratramine concentrations were generally lower. Especially in fruit, roots and rootstock of Veratrum album L. alkaloid concentrations were significant high.</p><p><strong>Conclusion: </strong>The developed HPLC-MS/MS method successfully determined Veratrum alkaloid concentrations in plant samples. The study contributes valuable data on Veratrum alkaloid distribution in different species and plant parts, crucial for understanding their potential medicinal and toxicological significance.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1577-1586"},"PeriodicalIF":3.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141306618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analysis of cassine and spectaline in the Senna spectabilis ethanolic extracts by capillary zone electrophoresis with indirect UV detection.","authors":"Marilia Fontes Barbosa, Marcos Pivatto, Arnaldo Alves Cardoso, João Flávio da Silveira Petruci","doi":"10.1002/pca.3411","DOIUrl":"10.1002/pca.3411","url":null,"abstract":"<p><strong>Introduction: </strong>2,6-Disubstituted piperidin-3-ols are an important group of piperidine alkaloids found in species such as Senna spectabilis, whose main constituents include cassine and spectaline, compounds with relevant pharmacological activity. The analysis of these compounds is challenging due to the complexity of plant extracts and the absence of chromophores capable of absorbing ultraviolet (UV) radiation.</p><p><strong>Objective: </strong>This paper presents a new analytical method to separate and quantify the non-UV-absorbing alkaloids present in ethanol extracts from S. spectabilis flowers using capillary zone electrophoresis (CZE) with indirect UV detection.</p><p><strong>Methodology: </strong>The optimized CZE method employs a background electrolyte containing 60 mM histidine (His), 15 mM α-cyclodextrin, 20% acetonitrile (ACN), and pH-adjusted to 4.7 with acetic acid (AcOH).</p><p><strong>Results: </strong>The limit of detection (LOD) values was 10.2 and 13.9 mg L^-1 for cassine and spectaline, respectively. For both analytes, the precision data were better than 2% of relative standard deviation (RSD) for migration times and peak areas. To evaluate the applicability of the developed method, ethanolic extracts from S. spectabilis flowers were prepared and analyzed.</p><p><strong>Conclusions: </strong>Thereby, the method proved to be efficient and complementary to conventional techniques, offering a cost-effective alternative in the quantification of the non-UV-absorbing piperidine alkaloids present in plant extracts.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1688-1694"},"PeriodicalIF":3.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141458658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Application of molecular networking to improve the compound annotation in liquid chromatography-mass spectrometry-based metabolomics analysis: A case study of Bupleuri radix.","authors":"Weibo Qin, Yi Wu, Wenyi Gao, Yang Wang","doi":"10.1002/pca.3412","DOIUrl":"10.1002/pca.3412","url":null,"abstract":"<p><strong>Introduction: </strong>Compound annotation is always a challenging step in metabolomics studies. The molecular networking strategy has been developed recently to organize the relationship between compounds as a network based on their tandem mass (MS2) spectra similarity, which can be used to improve compound annotation in metabolomics analysis.</p><p><strong>Objective: </strong>This study used Bupleuri Radix from different geographic areas to evaluate the performance of molecular networking strategy for compound annotation in liquid chromatography-mass spectrometry (LC-MS)-based metabolomics.</p><p><strong>Methodology: </strong>The Bupleuri Radix extract was analyzed by LC-quadrupole time-of-flight MS under MSe acquisition mode. After raw data preprocessing, the resulting dataset was used for statistical analysis, including principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA). The chemical makers related to the sample growth place were selected using variable importance in projection (VIP) > 2, fold change (FC) > 2, and p < 0.05. The molecular networking analysis was applied to conduct the compound annotation.</p><p><strong>Results: </strong>The score plots of PCA showed that the samples were classified into two clusters depending on their growth place. Then, the PLS-DA model was constructed to explore the chemical changes of the samples further. Sixteen compounds were selected as chemical makers and tentatively annotated by the feature-based molecular networking (FBMN) analysis.</p><p><strong>Conclusion: </strong>The results showed that the molecular networking method fully exploits the MS information and is a promising tool for facilitating compound annotation in metabolomics studies. However, the software used for feature extraction influenced the results of library searching and molecular network construction, which need to be taken into account in future studies.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1695-1703"},"PeriodicalIF":3.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141458692","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nondestructive rapid identification of wild Cordyceps sinensis with portable instrument.","authors":"Mengqi Zhang, Qin Li, Lei Nie, Ping Hai, Wei Zhang, Wangmao Caiji, Wenyan Liang, Hui Zhang, Hengchang Zang","doi":"10.1002/pca.3310","DOIUrl":"10.1002/pca.3310","url":null,"abstract":"<p><strong>Introduction: </strong>Cordyceps sinensis (CS) is a precious medicinal fungus. Wild CS (WCS) and artificial CS (ACS) are destroyed for their identification using traditional methods, which are time consuming and labor-intensive. Therefore, it is crucial to establish a nondestructive identification method to rapidly screen WCS.</p><p><strong>Objective: </strong>The aim of this study was to provide technical support for rapid screening of CS and evaluation of its quality. The applicability of the model was improved through model transfer.</p><p><strong>Methods: </strong>In this study, continuous wavelet transform was used to analyze the differences in moisture content and active components between WCS and ACS from the perspective of characteristic molecular groups. A portable instrument and a laboratory benchtop instrument were used to determine CS spectra. Partial least squares discrimination analysis was conducted for the identification of WCS and ACS while preserving the original shape of CS. Moreover, improved principal component analysis was utilized to transfer the model between the two types of near-infrared spectroscopy (NIRS) instruments.</p><p><strong>Results: </strong>The results demonstrated that three peaks, at 1443, 1941, and 2183 nm, were characteristic absorption peaks. The model based on NIRS could initially provide rapid differentiation between WCS and ACS. At the same time, the accuracy of the external test set was further improved to over 95% through forward transfer.</p><p><strong>Conclusion: </strong>Therefore, this method could be used for rapid screening of WCS and provides technical support for the nondestructive identification of CS and initial assessment of CS quality.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1540-1549"},"PeriodicalIF":3.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138461781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electronic senses and UPLC-Q-TOF/MS combined with chemometrics analyses of Cynanchum species (Baishouwu).","authors":"Junjie Tang, Man Luo, Xiaomeng Fei, Rongli Qiu, Mei Wang, Yifu Gan, Xudong Qian, Daoguo Zhang, Wei Gu","doi":"10.1002/pca.3453","DOIUrl":"https://doi.org/10.1002/pca.3453","url":null,"abstract":"<p><strong>Introduction: </strong>Baishouwu, derived from Cynanchum auriculatum (CA) Royle ex Wight, Cynanchum bungei (CB) Decne., and Cynanchum wilfordii (CW) (Maxim.) Hemsl., is a valuable traditional Chinese medicine. CA is also recognized as a new food resource by China's National Health Commission. Given the considerable variations in flavor and chemical composition among these species and lack of their qualitative assessments, accurately differentiating between the species constituting Baishouwu is essential.</p><p><strong>Objective: </strong>To develop a method combining electronic tongue (E-tongue), electronic nose (E-nose), and ultra-performance liquid chromatography-quadrupole-time of flight/mass spectrometry (UPLC-Q-TOF/MS) to differentiate between Baishouwu samples.</p><p><strong>Material and methods: </strong>Fifteen batches of Baishouwu samples were analyzed using E-tongue, E-nose, and UPLC-Q-TOF/MS. Flavor differences and key differential metabolites were determined through principal component analysis and orthogonal partial least squares discriminant analysis.</p><p><strong>Results: </strong>E-tongue results revealed umami, sweetness, and richness as the predominant flavors of Baishouwu, with CA having the highest umami response, CW exhibiting the highest bitterness, and CB the highest sweetness. E-nose sensors showed consistent responses across species, with variations in signal strength; W1W and W2W sensors showed the highest response values. A total of 158 and 41 characteristic variables in the positive and negative ion modes, respectively, were selected as candidate differential metabolites, of which 29 and 14 were confirmed through database comparison. Eight critical differential metabolites, including C₂₁ steroids and acetophenone compounds, were identified.</p><p><strong>Conclusion: </strong>This study presents a strategy for differentiating among the species constituting Baishouwu, providing a basis for broader application and establishing quality standards for these medicinal compounds.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142352011","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of bioactive components and metabolic pathways of Zhen-wu-tang in rat plasma and renal tissue by UPLC-Q-TOF/MS.","authors":"Shengliang Yuan, Junqi Chen, Yiwen Cao, Huan Zhao, Shuyin Lin, Jingli Xiong, Jiayue Xian, Minglan Zhao, Yuan Zhou, Jiuyao Zhou","doi":"10.1002/pca.3455","DOIUrl":"https://doi.org/10.1002/pca.3455","url":null,"abstract":"<p><strong>Introduction: </strong>Zhen-wu-tang (ZWT) is a traditional Chinese medicine (TCM) formula for the treatment of several kidney diseases. However, due to the complexity of the TCM formula, there is a lack of accurate knowledge of the chemical constituents of ZWT and its bioactive components, as well as in vivo metabolic pathway studies.</p><p><strong>Objectives: </strong>The chemical composition of ZWT and its bioactive components along with the metabolic pathways were investigated by a combination of chemical profiling and serum pharmacochemistry.</p><p><strong>Methods: </strong>High-resolution ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry was used to identify the chemical components of ZWT and its bioactive components and metabolites in vivo.</p><p><strong>Results: </strong>As a result, a total of 110 chemical components were identified from ZWT solution, mainly amino acids, alkaloids, gingerols, monoterpene glycosides and terpenoids, and so on. In addition, 24 prototype components and 36 metabolites were detected in rat plasma. Meanwhile, 8 prototype components were detected in rat kidney tissue but no metabolites. Interestingly, 4 of the 28 bioactive components were detected in both plasma and renal tissue, which were atractylenolide III, trimethoxyaconitane, methyl gallate, and paeoniflorin. The metabolic pathways mainly involved Phases I and/or II metabolic reactions such as hydrolysis, oxidation, reduction and hydration, methylation/demethylation, sulphation, glucuronidation, acetylation, and glutathione conjugation.</p><p><strong>Conclusion: </strong>Overall, the present study has comprehensively elucidated the chemical composition of ZWT and its potential bioactive components and metabolites, which provides a basis for the basic study of its pharmacodynamic substances and a reference for the study of the bioactive components of TCM formulae.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142352012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A step-by-step progressive strategy exploring whole metabolic profiles in vivo for Polygalae Radix with/without licorice.","authors":"Tiantian Zhao, Ningning Zhao, Junpeng Xing, Zhong Zheng, Zhiqiang Liu, Shu Liu","doi":"10.1002/pca.3452","DOIUrl":"https://doi.org/10.1002/pca.3452","url":null,"abstract":"<p><strong>Introduction: </strong>Polygalae Radix (PR) is known to relieve toxicity and increase efficiency in various diseases after processing. However, there were few studies for aromatic carboxylic acids (ACAs) due to the limited detection, especially for the metabolites within m/z 100-2000.</p><p><strong>Objectives: </strong>This study aims to elucidate the whole metabolism of PR with/without licorice (LP), focusing on metabolites within m/z 100-2000 and pharmacodynamics in vivo.</p><p><strong>Material and methods: </strong>This study was established by the combination of multidimensional ultra-high performance liquid chromatography coupled with a mass spectrometer (UPLC-MS) technology with protein sedimentation method to analyze metabolites in plasma, brain, colon, and stomach contents. Quantitative monitoring ACAs was enhanced with our novel stable isotope derivatization (SILD) technique. And then the pharmacokinetics (PK) study of relatively large metabolites was carried out. A targeted network pharmacology approach was established to avoid false positive results, mapping interactions relevant to Alzheimer's disease (AD), and other conditions.</p><p><strong>Results: </strong>The 85 polygala metabolites were qualitatively analyzed in plasma, brain, colon, and stomach contents. The 11 types of relatively large metabolites and 8 types of ACAs were quantitatively monitored. Among them, nine types of relatively large metabolites were assessed through PK studies. In targeted network pharmacology, it highlighted the significance of small molecular metabolites, including ACAs et al, which were frequently overlooked. LP may play a more key role mainly through neural active ligand-receptor interaction, AD, and pertussis pathways. These findings have outlined a step-by-step strategy for in-depth research in vivo, laying a foundation for further verification of biological function.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142293191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"UPLC-MS/MS and chemometrics analyses reveal chemical profile and anti-inflammatory activity of Bienertia cycloptera Bunge fractions.","authors":"Nahla S El-Gazzar, Eman Shawky, Doaa A Ghareeb, Fatma A A Mahmoud, Dina A Selim","doi":"10.1002/pca.3454","DOIUrl":"https://doi.org/10.1002/pca.3454","url":null,"abstract":"<p><strong>Introduction: </strong>Bienertia cycloptera is a species belonging to the Chenopodiaceae family. According to earlier reports, a unique research study on the phytochemistry and biological analysis of that species was conducted.</p><p><strong>Objective: </strong>This study presents an integrated metabolomics investigation combined with multivariate analysis of various extractive fractions of B. cycloptera aerial parts. This study is the first attempt to explore the anti-inflammatory metabolites from B. cycloptera, showing its significance as a valuable traditional medicine.</p><p><strong>Methodology: </strong>By comparing retention times, quasi-molecular ions, and MS/MS fragment ions with databases and literature references, metabolite annotation was accomplished using ultra performance liquid chromatography (UPLC)/triple quadrupole mass spectrometry (MS). Moreover, the effects of the studied samples on the gene expression of the four pro-inflammatory cytokines (IL-1β, IL-6, TNF-α, and INF-γ) using polymerase chain reaction (PCR) and comparing their results by those caused by piroxicam were tested to determine their anti-inflammatory efficacy.</p><p><strong>Results: </strong>Chemical profiling revealed diverse metabolites, with 62 chromatographic peaks identified across various chemical classes. UPLC-MS/MS of different B. cycloptera fractions unveiled distinct chemical profiles. Results showed distinct chemical compositions in each fraction, with petroleum ether fraction enriched in sterols and fatty acids; methylene chloride fraction in alkaloids, sterols, and cardenolides; ethyl acetate fraction in alkaloids, flavonoids, cardenolides, and phenolic acids; and n-butanol fraction in flavonoids, alkaloids, and phenolic acids. Multivariate data analysis illustrated clustering patterns among petroleum ether, methylene chloride, ethyl acetate, and n-butanol fractions. OPLS-DA models were constructed to discern inter-class differences, identifying discriminatory metabolites. In vitro cytotoxicity and anti-inflammatory assays demonstrated the safety and efficacy of B. cycloptera fractions, with significant downregulation of pro-inflammatory markers. Further analysis revealed specific metabolites associated with anti-inflammatory effects, such as p-hydroxybenzoic acid, vanillic acid, tachioside, ferulic acid, staphylionoside D, humilixanthin, bergaptol, vulgaxanthin I, and portulacaxanthin III.</p><p><strong>Conclusion: </strong>The findings of this study provide valuable insights into the chemical composition and bioactivity of B. cycloptera fractions, suggesting their potential as therapeutic agents and warranting further investigation.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142293193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phytochemical analysis of different Callicarpa species based on integrating metabolomics and chemometrics.","authors":"Xiaoxiao Zhang, Qingrui Zhang, Charity Ngina, Peng Lei, Xiaoge Li, Qibao Jiang, Miaomiao Jiang","doi":"10.1002/pca.3451","DOIUrl":"https://doi.org/10.1002/pca.3451","url":null,"abstract":"<p><strong>Introduction: </strong>Traditionally, Callicarpa species have been utilized their anti-inflammatory and hemostatic properties. Prominently featured species in the 2020 Edition of the Chinese Pharmacopoeia were Callicarpa nudiflora (CN), Callicarpa macrophylla (CM), Callicarpa formosana (CF), and Callicarpa kwangtungensis (CK), which were formulated into several medicinal preparations. Extensive applications led to the significant depletion of CN's wild resources. The management of germplasm resources was significantly disordered. Adulteration issues were also prevalent.</p><p><strong>Objective: </strong>It is imperative that the study aims to identify alternative sources for CN and other pharmacopeial varieties and develop methods to distinguish different Callicarpa species.</p><p><strong>Results: </strong>Data were acquired using three mass spectrometry modes: Data Dependent Analysis (DDA), Data-Independent Analysis (DIA), and full mass spectrometry (MS). The DDA mode identified or inferred information on 54 compounds. The Full MS mode identified or inferred 74 compounds, including 20 that were previously unreported in Callicarpa. These compounds were confirmed using standards. The DIA mode did not facilitate identification due to missing precursor ion data. With metabolomics, 19 differential compounds were identified or inferred. Luteolin, chrysoeriol, and quercetin were selected as potential markers, integrating the 10 active compounds from network pharmacology.</p><p><strong>Conclusion: </strong>Based on the relative abundance of these markers, it was proposed that Callicarpa giraldii Hesse ex Rehd. var. (CGHRV) and CM could serve as alternative resource species to CN, while CGHRV and Callicarpa giraldii Hesse ex Rehd. (CGHR) could substitute the pharmacopeial CM. Callicarpa longissimi (CLG) was suggested as an alternative to CK, while Callicarpa cathayana (CC) and Callicarpa rubella (CRL) could replace CF. Furthermore, the absence of certain compounds in CK presented a novel opportunity for the differentiation of various Callicarpa species.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142308309","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Screening thrombin inhibitors from Yangxinshi tablets by online capillary electrophoresis-based immobilized enzyme microreactor and molecular docking.","authors":"Wenping Liu, Rui Zhou, Jiake Wen, Jin Li, Kunze Du, Jun He, Yaqi Yao, Yanxu Chang","doi":"10.1002/pca.3447","DOIUrl":"https://doi.org/10.1002/pca.3447","url":null,"abstract":"<p><strong>Introduction: </strong>Yangxinshi tablet (YXST) is a effective traditional Chinese medicine in treating cardiovascular diseases such as heart failure and myocardial infarction.</p><p><strong>Objectives: </strong>This study aims to develop a method for screening thrombin inhibitors from YXST using an online immobilized enzyme microreactor (IMER) based on capillary electrophoresis (CE).</p><p><strong>Materials and methods: </strong>Thrombin (THR) was immobilized on the capillary's inner wall using polydopamine (PDA). The chromogenic substrate S-2238 was employed to assess thrombin (THR) activity and kinetic parameters. The stability and repeatability of the constructed thrombin-immobilized enzyme microreactor (THR-IMER) were evaluated over 40 runs, maintaining 85% of initial activity. The Michaelis-Menten constant (K_m) for THR was determined to be 11.98 mM. The half-maximal inhibitory concentration (IC₅₀) and inhibition constant (K_i) for argatroban on THR were calculated. Ten compounds in YXST were screened for THR inhibitory potency using the THR-IMER.</p><p><strong>Results: </strong>Salvianolic acid B and caffeic acid were identified as potential THR inhibitors in YXST, with inhibition rates at 200 μg/mL of 55.06 ± 6.70% and 31.88 ± 4.79%, respectively, aligning with microplate reader assay results. Molecular docking analysis confirmed their interactions with key THR residues, verifying their inhibitory activity.</p><p><strong>Conclusion: </strong>The CE-based THR-IMER method was successfully developed for screening thrombin inhibitors from YXST, offering a reliable approach for identifying potential therapeutic compounds.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142293192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}