Phytochemical Analysis最新文献

{"title":"Advanced HPTLC Method Development for Silibinin Analysis in Nanoformulated Scaffolds: A Box-Behnken Approach.","authors":"Melvin Vincent Dsouza, Suneel Dodamani, Bhaskar Kurangi, Priya Shetti, Sachin Gudasi","doi":"10.1002/pca.3474","DOIUrl":"10.1002/pca.3474","url":null,"abstract":"<p><strong>Introduction: </strong>Silibinin (silybin), a bioactive component derived from the seeds of milk thistle (Silybum marianum), is recognized for its diverse pharmacological properties, including antioxidant, anti-inflammatory, and hepatoprotective effects. Given its therapeutic significance, accurately quantifying silybin in various formulations is essential. High-performance thin-layer chromatography (HPTLC) is a powerful analytical technique frequently used for this purpose. In this study, an HPTLC method was validated according to the International Council for Harmonization (ICH) guidelines to determine the concentration of silybin. The design of experiments (DoE), specifically the Box-Behnken design, was employed to optimize and understand the influence of critical method variables.</p><p><strong>Methodology: </strong>The HPTLC method validation was performed using silica gel F254 HPTLC plates. The variables investigated included the composition of the mobile phase (% v/v), saturation time (minutes), and temperature in degree Celsius (°C), with the Box-Behnken design for optimization. The mobile phase consisted of chloroform, acetone, and formic acid in a 7:2:1 (v/v) ratio. Both the formulated scaffold and standard drug were applied to the plates, which were then processed in a twin chamber. After development, the plates were scanned at 288 nm using the Camag TLC Scanner IV with Vision CATS software.</p><p><strong>Results: </strong>The validated HPTLC method demonstrated a strong linear relationship within the silybin concentration range of 2-10 μg/mL. The limit of detection (LOD) and limit of quantification (LOQ) for silybin were determined to be 0.469 and 1.423 μg/mL, respectively. Recovery studies indicated that the method provided accurate quantification, with recovery rates ranging from 97.53% to 99.82%. These results confirm the method's high accuracy, outstanding linearity, and reliability for the quantification of silybin in formulations.</p><p><strong>Conclusion: </strong>The validated HPTLC method proved to be a reliable analytical tool for the quantification of silybin in various formulations, particularly those containing polymers. The method's strong linearity, precision, and accuracy align with the ICH guidelines, making it suitable for routine analysis in quality control laboratories. The use of the Box-Behnken design for method optimization highlights the importance of systematic experimentation in achieving robust analytical outcomes.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"866-875"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626230","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":"Metabolite Profiling and Integrated Network Pharmacology Based Mechanism of Benincasa hispida (Thunb.) Cogn. Fruit Against Non-insulin-Dependent Diabetes Mellitus.","authors":"Barun Das Gupta, Amit Kar, Seha Singha, Srijon Gayen, Sandipan Jana, Nanaocha Sharma, Pallab K Haldar, Pulok Kumar Mukherjee","doi":"10.1002/pca.3476","DOIUrl":"10.1002/pca.3476","url":null,"abstract":"<p><strong>Introduction: </strong>Benincasa hispida (Thunb.) Cogn. (Cucurbitaceae) is an essential food plant in India possessing antihyperglycemic and antihyperlipidemic activities.</p><p><strong>Objective: </strong>The objective included comparative estimation of α-glucosidase and α-amylase enzyme inhibition potential of B. hispida fractions prepared by microwave-assisted extraction and prediction of metabolite interaction against non-insulin-dependent diabetes mellitus by metabolite profiling based network pharmacology analysis.</p><p><strong>Methods: </strong>A validated microwave-assisted extraction method was employed to obtain different fractions of B. hispida fruits. The in vitro enzyme assay was done with p-nitrophenyl-α-D-glucopyranoside and acarbose as standard to evaluate antidiabetic potential. The phytomolecules present in the active fraction were identified by UHPLC-QToF-MS/MS analysis. Network pharmacology analysis gave possible gene and disease association, combination synergy network, and predicted probable mechanism of action.</p><p><strong>Results: </strong>The highest enzyme inhibition potential (IC₅₀) was shown by the ethyl acetate fraction (0.546 ± 0.17 mg/mL and 1.134 ± 0.42 mg/mL) compared to acarbose (0.298 ± 0.08 mg/mL and 0.532 ± 0.38 mg/mL), respectively, for α-glucosidase and α-amylase addressing the potential role in ameliorating non-insulin-dependent diabetes mellitus. Metabolite profiling resulted in the identification of 17 metabolites, and a synergy between the identified molecules suggested multimolecule action in the amelioration of non-insulin-dependent diabetes mellitus through insulin resistance pathway, AMPK signaling pathway, PPAR signaling pathway, and PI3K-Akt signaling pathway. Combination synergy of identified molecules was observed through a multitarget approach to manage non-insulin-dependent diabetes mellitus.</p><p><strong>Conclusion: </strong>Polyphenol-enriched fraction of B. hispida fruits and identified phytocompounds ameliorate non-insulin-dependent diabetes mellitus. Thus, enriched extract of B. hispida can be further investigated in order to develop high-quality, safe, and effective products for the management of non-insulin-dependent diabetes mellitus.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"884-895"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605894","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":"Quality Evaluation of Kidney Tea Granules From Different Origins Based on TLC, HPLC Fingerprinting, and Quantitative Analysis Combined With Chemical Pattern Recognition.","authors":"Yangling Li, Ying Su, Yongjuan Liang, Fangchan Li, Ning Lin, Lin Jiang, Qinghua Lin, Qing Chen","doi":"10.1002/pca.3458","DOIUrl":"10.1002/pca.3458","url":null,"abstract":"<p><strong>Introduction: </strong>Kidney tea is an essential herbal medicine. It is widely used to treat conditions such as urinary stones, gallstones, and rheumatoid arthritis. There is currently no standardized or widely accepted research strategy for evaluating the quality of kidney tea granules (KTGs) after granulation.</p><p><strong>Objectives: </strong>In this study, we aim to establish a comprehensive strategy for evaluating the quality of KTGs produced from different sources of kidney tea.</p><p><strong>Methods: </strong>A TLC combined with HPLC method was established to identify the chemical components in KTGs, and HPLC method was used to determine the contents of rosmarinic acid of KTGs. In order to distinguish samples and identify differential components, similarity analysis, hierarchical cluster analysis (HCA), principal component analysis (PCA), and orthogonal partial least squares discriminant analysis (OPLS-DA) were conducted.</p><p><strong>Results: </strong>TLC and HPLC detection confirmed three chemical components of KTGs, which are rosmarinic acid, caffeic acid, and lithospermic acid. HPLC fingerprint analysis revealed a total of seven common peaks in 15 batches of KTGs. Similarity analysis showed that the similarity of all 15 batches of KTGs was greater than 0.969. The peak areas of the seven common peaks were identified by chemical pattern recognition, and the results showed that most of the KTGs from different origins were clustered together, with small differences between them. The PCA and OPLS-DA results showed that two principal components can represent 82.638% of the common peaks of KTGs, among which peak 5 represents rosmarinic acid, which is the main differential biomarker of KTGs from different regions. Quantitative analysis of rosmarinic acid in KTG samples was performed using HPLC fingerprint conditions and the content of rosmarinic acid in 15 batches of KTGs samples was measured to be between 8.01-14.61 mg/g.</p><p><strong>Conclusion: </strong>This study combines TLC, HPLC, and chemometrics to establish a stable and reliable method that can quickly and effectively identify the components of KTGs, accurately quantify known components in KTGs, and provide reference for the quality evaluation of KTGs.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"668-676"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142505895","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":"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":"568-578"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","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":"In-Syringe Vortex-Assisted Liquid-Liquid Microextraction Based on Natural Deep Eutectic Solvent for Simultaneous Determination of the Two Anticancer Polyphenols Chrysin and Resveratrol.","authors":"Maha Mohammad Abdel-Monem, Mohamed I Walash, Asmaa Kamal El-Deen","doi":"10.1002/pca.3460","DOIUrl":"10.1002/pca.3460","url":null,"abstract":"<p><p>The simultaneous determination of multiple anticancer drugs in combination therapy poses a significant analytical challenge due to their complex nature and low concentrations. In this study, we propose an in-syringe vortex-assisted liquid-liquid microextraction (IS-VA-LLME), based on a green natural deep eutectic solvent (NaDES) for the simultaneous determination of two coadministered anticancer drugs (resveratrol and chrysin) prior to the HPLC-UV analysis, for the first time. The key parameters affecting the extraction efficiency, such as extraction solvent, vortex time, pH, and ionic strength were optimized. Under optimal conditions, the method demonstrates good linearity over the range of 0.05-15.0 μg/mL for RVT and 0.50-15.0 μg/mL for CHR with low limits of detection (LODs) of 16.78 and 161.60 ng/mL for RVT and CHR, respectively, confirming the high sensitivity of the method. The interday and intraday precision values, expressed as %RSDs, are below 2.0%, indicating good repeatability and reproducibility. Furthermore, the proposed method could be efficiently applied for the determination of the two drugs in human plasma and river water. The obtained results show satisfactory % recoveries (97.80%-102.04%), highlighting the accuracy and reliability of the developed method. The sustainability of the method was comprehensively evaluated using seven different tools. In conclusion, the developed IS-VA-LLME-NaDES allows for enhanced extraction efficiency, reduced extraction time, and improved recovery of the target analytes. This method holds great promise for applications in clinical and environmental research, enabling the precise quantification of these anticancer drugs in complex matrices.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"693-703"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142522598","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":"An Integrated Approach to Identify the Q-Markers of Banxia-Houpo Decoction Based on Nontargeted Multicomponent Profiling, Network Pharmacology, and Chemometrics.","authors":"Long Wang, Weigang Wu, Guoxiang Li, Haiyang Chen, Yinyin Fan, Wei Chen, Guifang Zhou, Wenlong Li","doi":"10.1002/pca.3471","DOIUrl":"10.1002/pca.3471","url":null,"abstract":"<p><strong>Introduction: </strong>The inherent complexity of traditional Chinese medicine (TCM) poses significant challenges in directly correlating quality evaluation with clinical efficacy. Banxia-Houpo Decoction (BHD), a classical TCM formula, has demonstrated efficacy in treating globus hystericus. However, the intricate composition of BHD, which contains both volatile and non-volatile active components, complicates efforts to ensure its consistent quality and clinical effectiveness.</p><p><strong>Objective: </strong>The aim of this study was to introduce an integrated approach that combines non-targeted multicomponent analysis, network pharmacology, and multivariate chemometrics to identify quality markers for the effective quality control of BHD.</p><p><strong>Materials and methods: </strong>First, a nontargeted high-definition MSE method based on ultraperformance liquid chromatography-quadrupole time-of-flight-mass spectrometry (UHPLC-QTOF-MS) was developed for the comprehensive multi-component characterization of BHD. Next, the quality markers of nonvolatile compounds in BHD were identified through network pharmacology analysis. Subsequently, volatile organic compounds (VOCs) in BHD samples were analyzed via headspace solid-phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC-MS) and headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS). Finally, the orthogonal partial least squares discriminant analysis (OPLS-DA) model was applied to screen for potential markers.</p><p><strong>Results: </strong>Based on in-house library-driven automated peak annotation and comparison with 25 reference compounds, 128 components were identified for the first time. Additionally, honokiol, magnolol, magnoflorine, 6-gingerol, rosmarinic acid, and adenosine were preliminarily identified as potential quality markers for BHD through network pharmacology analysis. By employing two complementary techniques, HS-SPME-GC-MS and HS-GC-IMS, a total of 145 volatile compounds was identified in the BHD samples. Four potential differential VOCs in the BHD samples were further identified based on the variable importance in projection (VIP ≥ 1.5) using HS-GC-IMS combined with chemometric analysis.</p><p><strong>Conclusion: </strong>In conclusion, this study not only contributes to establishing quality standards for BHD but also offers new insights into quality assessment and identification in the development of classical formulations enriched with volatile components.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"832-845"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142576519","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":"Identification of Active Ingredients in Ginseng Volatile Oil: A Strategy Combining Computer Virtual Screening With Experimental Validation.","authors":"Jie Yang, Zhiying Yu, Siyuan Li, Weijiang Zhang, Jianghua He, Xiaoyang Qu, Yunpeng Qi, Yihui Yin, Jingjing Wu, Lijuan Chen, Ling Dong, Wenjuan Xu","doi":"10.1002/pca.3456","DOIUrl":"10.1002/pca.3456","url":null,"abstract":"<p><strong>Background: </strong>Ginseng volatile oil (GVO) is a valuable active ingredient in ginseng (Panax ginseng C. A. Mey.) with high research potential. Drying procedures alter the real composition of the fresh material, for example, the evaporation of compounds with low boiling point. In this study, the composition of volatile oil in fresh ginseng (FG), sun-dried ginseng (SDG), and red ginseng (RD) was systematically analyzed to clarify the dominant components of FG and their potential pharmacological effects, which provides a basis for application and development of FG.</p><p><strong>Methodology: </strong>GVO was obtained through water vapor distillation and analyzed using GC-MS. Pattern recognition analysis was employed to differentiate components in three processed types of ginseng. Based on this analysis, the active ingredients and key targets were screened. The binding mode and affinity were verified using molecular docking technology. Finally, the anticancer activity of GVO was verified by cell experiments.</p><p><strong>Results: </strong>A total of 53 components were identified in three processed types of ginseng by GC-MS. Among them, 32 differential components were screened by pattern recognition analysis. Ultimately, 6 active ingredients (panaxydol, nerolidyl acetate, falcarinol, cis-β-farnesene, γ-elemene, and β-elemene) and 15 key targets were determined by network pharmacology analysis. Molecular docking results revealed that β-elemene exhibited a higher affinity with EGFR, ESR1, and ERK2. Cell experiments indicated that GVO promotes apoptosis in cancer cells.</p><p><strong>Conclusion: </strong>This research proposed a strategy that integrated \"component detection-virtual multitarget screening-active component prediction-experimental verification\" to expedite the identification of active ingredients, providing insights for application of FG and the development of functional products.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"640-656"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626235","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":"Qualitative Analysis of Daphnane Diterpenoids in Various Parts of Daphne pontica L. by UHPLC-Q-Exactive-Orbitrap MS.","authors":"Alev Onder, Kouharu Otsuki, Mi Zhang, Eda Avci, Takashi Kikuchi, Wei Li","doi":"10.1002/pca.3469","DOIUrl":"10.1002/pca.3469","url":null,"abstract":"<p><strong>Introduction: </strong>Daphne pontica L. is an evergreen shrub that is recorded as an anti-diarrheic plant in Turkish folk medicine. Previous studies on D. pontica have reported, albeit slightly, the isolation of daphnane diterpenoids, but no systematic phytochemical analysis of daphnane diterpenoids has been conducted.</p><p><strong>Objective: </strong>This study aimed to comprehensively investigate daphnane diterpenoids in the extracts from the different parts (stems, leaves, and fruits) of D. pontica.</p><p><strong>Methods: </strong>An ultra-high-performance liquid chromatography coupled with Q-Exactive hybrid quadrupole Orbitrap mass spectrometer (UHPLC-Q-Exactive-Orbitrap MS) was used for the qualitative analysis of D. pontica. The stems, leaves, and fruits of D. pontica were extracted with diethyl ether. Each extract was then pretreated by a solid phase extraction cartridge and subjected to LC-MS/MS analysis. Detected daphnane diterpenoids were tentatively identified by comparison with an in-house daphnane library, and their chemical structures were estimated in detail by MS/MS fragmentation evaluation.</p><p><strong>Results: </strong>A total of 33 kinds of daphnanes were identified from the different parts of D. pontica, and were classified into three subtypes: daphnane orthoester, polyhydroxy daphnane, and macrocyclic daphnane orthoester. Among them, six daphnanes were postulated to be previously unreported compounds based on MS/MS fragmentation elucidation. Furthermore, the three plant parts showed similar daphnane diterpenoid profiles, with the stems containing the most abundant daphnane diterpenoids.</p><p><strong>Conclusion: </strong>This is the first study to perform qualitative analysis of daphnane diterpenoids systematically and comprehensively in different parts of D. pontica. The results revealed that D. pontica is a plant resource rich in a variety of daphnane diterpenoids.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"805-818"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142605899","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":"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":"618-639"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","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 Biolayer Interferometry-Based SARS-COV-2 Mpro-Targeted Active Ingredients Recognition System: Construction and Application in Ligand Screening From Herbal Medicines.","authors":"Dai Zhang, Bing Han, Xiao-Fei Chen, Shuai Zhao, Wei-Xia Li, Hui Zhang, Ming-Liang Zhang, Meng-Qi Huo, Yong-Sheng Qiu, Ying-Jie Ren, Yao-Dong Zhang, Xian-Qing Ren, Wei Wang, Jin-Fa Tang","doi":"10.1002/pca.3462","DOIUrl":"10.1002/pca.3462","url":null,"abstract":"<p><strong>Introduction: </strong>Drug discovery research targeting SARS-CoV-2 and other emerging pathogens remains critically important. Active compounds derived from plants frequently serve as lead compounds for further drug discovery; however, numerous unrelated chemical constituents in crude extracts may obscure the effective ingredients in LC-MS analysis.</p><p><strong>Objective: </strong>The aim of this study is to construct a biolayer interferometry (BLI)-based system for recognizing active ingredients that inhibit the main protease (Mpro) of SARS-CoV-2 and to identify the active chemical components binding to Mpro from herbal medicines.</p><p><strong>Methodology: </strong>We developed a novel FRET fluorogenic probe by linking the amino acid sequences of the fluorescent proteins Lssmorange and mKate2 (Ls-mK). The interaction between traditional Chinese medicine and Mpro was analyzed using BLI. Ultrahigh performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) was employed to analyze the composition of herbal medicines.</p><p><strong>Results: </strong>Fluorescence detection and spectroscopy confirmed the successful construction of an Mpro inhibitor screening system. Lanqin Oral Liquid (LQL) and Gardeniae fructus exhibited strong inhibitory effects on Mpro. Ten compounds were identified from G. fructus extracts; among them, deacetyl asperulosidic acid methyl ester (DAAME) and Gardoside were found to strongly bind to Mpro, with dissociation constants (KD) of 3.41 μM and 801 nM, respectively. The half-maximal inhibitory concentrations (IC50) of DAAME and Gardoside for Mpro were 27.46 and 13.7 μM, respectively.</p><p><strong>Conclusion: </strong>This study established a functional Mpro inhibitor screening system. Among the 10 components identified from G. fructus that bind to Mpro, DAAME and Gardoside displayed strong binding and inhibitory activity, indicating their potential as lead compounds for inhibiting SARS-CoV-2 viral replication.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"718-731"},"PeriodicalIF":3.0,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142682222","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}