Phytochemical Analysis最新文献

{"title":"Encapsulation of Origanum onites essential oil with different wall material using spray drying.","authors":"Ferhan Balci-Torun","doi":"10.1002/pca.3218","DOIUrl":"10.1002/pca.3218","url":null,"abstract":"<p><strong>Introduction: </strong>Origanum onites has antibacterial, antifungal, and antioxidant properties due to its essential oil. The fact that these oils are sensitive to environmental conditions causes the need for advanced processing technologies.</p><p><strong>Objective: </strong>This study was aimed to encapsulate essential oil of O. onites by spray drying to extend its shelf life.</p><p><strong>Methods: </strong>Spray drying was used to encapsulate the essential oil of O. onites, which was then mixed with maltodextrin, arabic gum, and β-cyclodextrin using response surface methodology. After 60 days of storage, aroma analysis was performed on the essential oil of O. onites and the essential oil powder that was produced under ideal conditions.</p><p><strong>Results: </strong>O. onites essential oil powder was subjected to GC-MS analysis to identify 72 aroma components. Carvacrol and linalool concentrations varied from 22.66 to 30.11 mg/g and from 32.25 to 53.57 mg/g, respectively. The spray-dried microcapsules' D_4.3 values ranged from 40.75 to 48.95 μm. For every trial, the drying yield and solubility values were higher than 60% and 90%, respectively. The results of the surface optimization showed that the ideal inlet air temperature was 190°C and the ideal concentration of β-cyclodextrin in the wall material was 1%.</p><p><strong>Conclusion: </strong>The findings indicate that O. onites essential oil was successfully encapsulated via spray drying. The preservation of critical aroma compounds in the resulting capsules is high.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1736-1747"},"PeriodicalIF":3.0,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9253291","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":"Design of encapsulation method for chlorogenic acid and caffeine in coffee waste by-product.","authors":"Gulderen Cosgun, Keziban Kubra Gungor, Ferhan Balci-Torun, Selin Sahin, Mehmet Torun","doi":"10.1002/pca.3207","DOIUrl":"10.1002/pca.3207","url":null,"abstract":"<p><strong>Introduction: </strong>Coffee silver skin (CSS) is a thin covering over green coffee seeds inside coffee cherry. It is a good source of bioactive compounds like chlorogenic acid and caffeine. It is produced as a by-product of the roasting process.</p><p><strong>Objective: </strong>The goal of this study is to apply spray drying method to encapsulate 5-O-caffeoylquinic acid (chlorogenic acid) and caffeine extracted from CSS.</p><p><strong>Methods: </strong>The main-plots for optimisation were feed solid concentration (2.5, 5, 10°Bx), and the sub-plots of the whole-plot were carrier material type (maltodextrin, modified starch, arabic gum) and inlet air temperature (130, 160, 190°C). Responses included were drying yield, chlorogenic acid concentration, caffeine content, Carr index, and solubility values.</p><p><strong>Results: </strong>Suitable conditions were spray drying inlet temperature of 190°C, extract concentration of 10°Bx, and wall material composition [modified starch/arabic gum (MS:AG)] 10.5:9.5. As the feeding CSS extract concentration increased, the amount of chlorogenic acid and caffeine in the final powder increased, while the powder's flow characteristics improved.</p><p><strong>Conclusions: </strong>The concentration stage might be used to produce free-flowing powdered particles with good bioactive retention for use in the food processing industry.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1720-1735"},"PeriodicalIF":3.0,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10613839","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":"Developing a recovery process for bioactives from discarded by-products of winemaking industry based on multivariate optimization method: Deep eutectic solvents as eco-friendly extraction media.","authors":"Sena Kavas, Alara Erbaşar, Ebru Kurtulbaş, Serena Fiorito, Selin Şahin","doi":"10.1002/pca.3434","DOIUrl":"10.1002/pca.3434","url":null,"abstract":"<p><strong>Introduction: </strong>The recovery process for bioactives from discarded by-products of the winemaking industry is of great value considering both environmental and economic aspects.</p><p><strong>Objective: </strong>The goal of this study is to investigate the extraction of phenolic antioxidants from grape (Vitis vinifera) seeds by means of carboxylic acid-based deep eutectic solvents (DESs) in order to propose an environmentally friendly method based on a multivariate optimization approach.</p><p><strong>Material and methods: </strong>Carboxylic acid-based DESs were designed with several molar ratios (1/1, 1/2, and 2/1). Two polyols (glycerol and ethylene glycol) were used as hydrogen bond donors, while formic acid, acetic acid, and propionic acid were selected as hydrogen bond acceptors. The process parameters (water content, extraction time, and solid mass) were analyzed to optimize the process through Box-Behnken design with response surface method, after determination of the best combination for the highest total phenolic content (TPC) and the antioxidant activity yields.</p><p><strong>Results: </strong>The maximum TPC yield (153.17 ± 0.003 mg-GAE/g-GS) and antioxidant activity yield (82.26 ± 0.004 mg-GAE/g-GS) were achieved by 50% water addition into the DES (ethylene glycol/acetic acid, 1/1), 85 sec extraction time, and 0.1 g grape seed.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"1803-1812"},"PeriodicalIF":3.0,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141971623","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":"Quantification of α-Acids, β-Acids, and Phenolic Compounds in Corsican Hops Using LC-MS/MS and Metabolomic Approach Through Molecular Networks.","authors":"A Dabbous-Wach, L Majidi, J V Lorenzetti, J Paolini, J Costa","doi":"10.1002/pca.3481","DOIUrl":"https://doi.org/10.1002/pca.3481","url":null,"abstract":"<p><strong>Introduction: </strong>Determining the bittering profile of hops is a prerequisite for their use in beer making industry. To fully grasp the brewing potential of Corsican hops, it is therefore essential to perform a precise quantification of the molecules responsible for their bittering power.</p><p><strong>Objective: </strong>The aim of this study is highlighting of the bittering profile of Corsican hops.</p><p><strong>Methodology: </strong>A method for the characterization and quantification of α-acids, β-acids, and phenolic compounds in Corsican hops using high performance liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS) has been developed. In addition to the six α- and β-acids commonly quantified in hops, seven others hop acids were identified using a new methodology based on the analysis of their fragmentation pattern in full-scan detection mode. The compounds were then quantified as humulone or lupulone equivalents. Subsequently, a metabolomic analysis of hop cones was conducted using the method of molecular networking.</p><p><strong>Results: </strong>A total of 28 compounds were quantified. The influence of both annual climate variations and transplantation on the chemical composition of hops extractives was highlighted. The molecular network elucidation led to the identification of 34 compounds. Among them, eight were previously undescribed in hops, including one previously unknown to the literature.</p><p><strong>Conclusion: </strong>The methodologies developed in this study have shed light on the \"bittering\" potential of Corsican hops which represents a significant economic opportunity for the local brewing industry potentially establishing a new, sustainable, and profitable hops market. This work focuses extensively on the phenolic compounds and the bittering acids of Corsican hops, aiming to highlight their unique organoleptic characteristics and the influence of the Corsican terroir on their chemical composition and abundance.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142751499","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 Metabolomics Strategy Combining Countercurrent Separation and qNMR for the Comprehensive Chemical Evaluation of Polygoni Multiflori Radix Processing.","authors":"Trung Huy Ngo, Yoon-Jin Lee, Hyukjae Choi, Kyung-Sik Song, Kyu Joon Lee, Joo-Won Nam","doi":"10.1002/pca.3483","DOIUrl":"https://doi.org/10.1002/pca.3483","url":null,"abstract":"<p><strong>Introduction: </strong>Polygoni Multiflori Radix (PMR) is commonly used in traditional medicine as both raw and processed forms. Raw PMR was prepared into processed PMR via processing procedure; however, there is a lack of standardized protocols ensuring the completeness of processing.</p><p><strong>Objective: </strong>This aims to develop a strategy based on a metabolomics approach for the comprehensive chemical profiling and comparison of raw and processed PMR and establish a basis for PMR processing standardization.</p><p><strong>Materials and methods: </strong>Methanol extracts of raw and processed PMR were fractionated by centrifugal partition chromatography (CPC) with an optimized two-phase solvent system based on the partition coefficient calculated from the shake-flask method to produce primary (1°Ms)- and secondary metabolites (2°Ms)-enriched fractions. These fractions were profiled by 1D and 2D and selective 1D NMR experiments, spectral fitting, and comparison with reference standards. The profiled compounds were quantified via quantitative ¹H NMR (qHNMR) to show the chemical changes, which were correlated with changes in antioxidant effects on H2452 cells.</p><p><strong>Results: </strong>A CPC method was developed to efficiently separate 1°Ms- and 2°Ms-enriched fractions. This method achieved high purity of the major stilbene in PMR in a single run. qHNMR effectively quantified four 2°Ms and twenty-one 1°Ms in both raw and processed PMR, including meso-butane-2,3-diol, which was first reported from processed PMR. Changes in chemical composition of PMR because of processing are highly correlated to the increase of antioxidant activity.</p><p><strong>Conclusion: </strong>A convenient and cost-effective strategy for the comprehensive chemical profiling of raw and processed PMR was developed by combining countercurrent separation and qHNMR. This approach will contribute to the standardization of medicinal herbal materials.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142739143","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":"Biochemometrics-Based Identification of Gallic Acid and Gallic Acid Galloylglucosides From Kalanchoe fedtschenkoi With Cytotoxic Effects on Cultured Melanoma Cells.","authors":"Livia Marques Casanova, José Xavier do Nascimento Júnior, Jacqueline Elis de Souza, Raul do Couto Rodrigues, Amanda Bandeira Araújo, Emmanuel Arrais, Luiz Claudio de Oliveira Silva, Yasmim M Bessa Menezes, Raíssa Mara Kao Yien, Luzineide Wanderley Tinoco, Sônia Soares Costa, Mauro Sola-Penna, Patrícia Zancan","doi":"10.1002/pca.3480","DOIUrl":"https://doi.org/10.1002/pca.3480","url":null,"abstract":"<p><strong>Introduction: </strong>Kalanchoe Adans. (Crassulaceae) is a genus of widespread succulent plants extensively studied for their biological activities. Plants of the genus are considered a potential source of antitumor agents.</p><p><strong>Objective: </strong>This study aimed to investigate the effect of an aqueous extract and fractions of leaves of Kalanchoe fedtschenkoi R. Hamet & H. Perrier on the proliferation of melanoma cell lines employing an NMR-based biochemometric approach complemented with HPLC-DAD and UHPLC-MS/MS analyses.</p><p><strong>Material and methods: </strong>The n-butanol fraction (KFBuOH) from K. fedtschenkoi aqueous leaf extract, which decreased B16F10 murine melanoma cells viability by 65% at 100 μg/mL, was fractionated with RP-18 SPE and Sephadex LH-20 column chromatography. The fractions were analyzed by ¹H-NMR spectroscopy and submitted to MTT cytotoxicity assays against cultured melanoma cells. Orthogonal projection to latent structures discriminant analysis (OPLS-DA) was used to correlate their ¹H-NMR profile and cytotoxic activity.</p><p><strong>Results: </strong>This strategy enabled the identification of gallic acid (1) and two gallic acid glucosides-gallic acid 4-O-(6'-O-galloyl)-glucopyranoside) (2) and gallic acid 3-O-(6'-O-galloyl)-glucopyranoside) (3)-as putative bioactive substances, which was further corroborated by subsequent assays with enriched fractions and a gallic acid standard. The fractions enriched in gallic acid (KFA) and gallic acid galloylglucosides (KFB) evidenced selective cytotoxicity towards B16F10 cells (IC₅₀ 43.0 and 56.6 μg/mL, respectively) and MV3 human melanoma cells (IC₅₀ 93.6 and 66.1 μg/mL, respectively).</p><p><strong>Conclusion: </strong>These results suggest a potential therapeutic use for K. fedtschenkoi in melanoma treatment. This is the first study to evidence a potential antitumor activity for gallic acid galloylglucosides.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142716846","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":"https://doi.org/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":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-20","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}

{"title":"Determination of the Major Bioactive Component of Silybum marianum in Nutricosmetics by a HPLC Method With Amperometric Detection and UAE Pretreatment.","authors":"Lucía Abad-Gil, M Jesús Gismera, M Teresa Sevilla, Jesús R Procopio","doi":"10.1002/pca.3478","DOIUrl":"https://doi.org/10.1002/pca.3478","url":null,"abstract":"<p><strong>Introduction: </strong>Nutricosmetics derived from Silybum marianum, known for their anti-inflammatory and hepatoprotective properties, necessitate accurate quantification of silybin, a key bioactive component.</p><p><strong>Objectives: </strong>This study aims to develop a novel high-performance liquid chromatography (HPLC) method with amperometric detection (HPLC-ECD) for the precise determination of silybin. An ultrasound-assisted extraction (UAE) procedure is also established for solid sample preparation prior to chromatographic analysis.</p><p><strong>Materials and methods: </strong>Chromatographic separation of silybin was performed on a C18 column and using methanol-0.035 M potassium phosphate (pH 4.0) at 1.0 mL min^-1 flow rate as mobile phase in gradient mode. The electrochemical detection (ECD) of silybin was carried out on a glassy carbon electrode (GCE) at +1.10 V versus Ag/AgCl. The UAE procedure for silybin extraction from solid samples was performed by 15 min sonication in an ultrasonic bath (80 kHz and 100% power) at room temperature.</p><p><strong>Results: </strong>Under the optimal chromatographic conditions, silybin diastereoisomers (silybin A and silybin B) can be separated from other S. marianum flavonolignans in less than 20 min, with a detection limit (LOD) of 0.060 mg L^-1 and a reproducibility (RSD) of 5%. This method was successfully applied to analyze silymarin-containing products with recoveries close to 100%.</p><p><strong>Conclusions: </strong>This work presents the first HPLC method for silybin determination using an amperometric detector with a GCE. The LOD is competitive in comparison with previously published HPLC-DAD methods. This HPLC-ECD method allows silybin diastereoisomers identification without interferences of other flavonolignans present in silymarin extracts.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142646653","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 Machine Learning-Based Approach for the Prediction of Anticoagulant Activity of Hypericum perforatum L. and Evaluation of Compound Activity.","authors":"Zhiyong Zhang, Wennan Nie, Yijing Zhang, Mulan He, Cunhao Li, Shule Zhang, Wenlong Li","doi":"10.1002/pca.3468","DOIUrl":"https://doi.org/10.1002/pca.3468","url":null,"abstract":"<p><strong>Introduction: </strong>Hypericum perforatum L. (HPL) is extensively researched domestically and internationally as a medicinal plant. However, no reports of studies related to the anticoagulant activity of HPL have been retrieved. The specific bioactive components are unknown.</p><p><strong>Objective: </strong>The aim of this study was to develop a machine learning (ML) method for rapid prediction of anticoagulant activity in HPL and evaluation of compound activity.</p><p><strong>Materials and methods: </strong>First, an in vitro anticoagulant activity assay was developed for the determination of the bioactivity of various medicinal parts of HPL. Then, the peak areas of compounds in HPL were integrated using UPLC-Q-TOF-MS analysis. Subsequently, nine independent ML methods and two ensemble learning methods have been established to predict the anticoagulant activity of HPL and to evaluate the contribution of compounds. Feature importance scores were used for models visualization.</p><p><strong>Results: </strong>A total of 24 compounds were shown to exhibited superior anticoagulant activity. Molecular docking experiments likewise confirmed this result. The results show that the branches of HPL have excellent anticoagulant activity, which has been previously overlooked. The established ML model demonstrated good performance in the prediction of the activity of HPL.</p><p><strong>Conclusion: </strong>The results were accurate and reliable, which significantly improved the efficiency of active compounds screening, and further exploration in this area is warranted.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142649078","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 Inhibitors of α-Amylase in Polygala Radix Based on an Online Targeted Detection System and Molecular Docking.","authors":"Zenghu Su, Hongbo Xu, Shizhong Chen, Shuming Li, Jingyu Weng, Yuangui Yang","doi":"10.1002/pca.3465","DOIUrl":"https://doi.org/10.1002/pca.3465","url":null,"abstract":"<p><strong>Introduction: </strong>Targeted screening of inhibitors of key enzymes in the progression of diabetes from natural products is one of the effective methods for the treatment of diabetes. Polygala has been proved to reduce glucose levels; however, the bioactive compounds in Polygalae Radix (PR) that have anti-diabetic properties are unknown.</p><p><strong>Objective: </strong>The purpose of this study was to explore the material basis of the anti-diabetic effect of PR by inhibiting α-amylase through an online detection system and molecular docking.</p><p><strong>Methods: </strong>An online analysis platform was established and optimized for the screening of potent enzyme inhibitors from complex mixtures based on ultra-performance liquid chromatography-photodiode array-quadrupole-time-of-flight-mass spectrometry-α-amylase-fluorescence detector (UHPLC-PDA-Q-TOF-MSⁿ-α-amylase-FLD) detection system and molecular docking, which could efficiently separate extracts, quickly detect α-amylase inhibitors, and determine their structures. Molecular docking confirms the inhibition of these compounds. The molecular interaction between α-amylase and the active compound was evaluated.</p><p><strong>Results: </strong>Among the 101 compounds identified, 28 compounds had a strong inhibitory effect on α-amylase. Molecular docking screening confirmed the inhibition of these compounds and evaluated the molecular interactions between α-amylase and 30 active compounds, which strongly supported the experimental results. Among the evaluated compounds, onjisaponin R (83) and polygalaxanthone III (11) have the strongest inhibitory activity to α-amylase (the binding energies were -9.639 and -8.972 kcal/mol, respectively) and are potential lead compounds against diabetes.</p><p><strong>Conclusion: </strong>This study proved the feasibility of using the existing platform to screen the active ingredients in PR extract, and provided a practical method for the rapid screening of potential anti-diabetic active ingredients in traditional Chinese medicine.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142623482","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}