Phytochemical Analysis最新文献

{"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}

{"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":"https://doi.org/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":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-14","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":"Dual Assay Validation of Rosmarinus officinalis Extract as an Inhibitor of SARS-CoV-2 Spike Protein: Combining Pseudovirus Testing, Yeast Two-Hybrid, and UPLC-Q Exactive Orbitrap-MS Profiling.","authors":"Yujing Huang, Rufeng Luo, Chenjing Tian, Duntao Zu, Jianni Yang, Wenlin Chen, Dingqiang Huang, Siyan Duan, Shunxin Yan, Yujia Yuan, Shengrong Li, Haibo Zhou, Fulong Lin, Qinghui He, Junxia Zheng","doi":"10.1002/pca.3467","DOIUrl":"https://doi.org/10.1002/pca.3467","url":null,"abstract":"<p><strong>Introduction: </strong>This study evaluates the effectiveness of Traditional Chinese Medicine (TCM) extracts in blocking the interaction between the SARS-CoV-2 Spike protein and human ACE2 receptor, utilizing a dual-method approach to explore the antiviral potential of natural compounds.</p><p><strong>Objectives: </strong>This work aims to evaluate the capability of TCM extracts in inhibiting the SARS-CoV-2 Spike protein and ACE2 receptor interaction using advanced biochemical assays.</p><p><strong>Methods: </strong>A dual-method screening approach was utilized, beginning with a pseudovirus assay to assess the inhibition capabilities of TCM extracts in vitro, followed by a split-ubiquitin yeast two-hybrid (Y2H) system to validate interactions in live cells. Active compounds were characterized and quantified using UPLC-Q-Exactive-Orbitrap-MS.</p><p><strong>Results: </strong>Among the 91 TCM extracts tested, Rosmarinus officinalis exhibited the most potent inhibition in both pseudovirus and Y2H assays, significantly reducing viral entry and disrupting the Spike-ACE2 interaction. Comprehensive chemical profiling via UPLC-Q-Exactive-Orbitrap-MS identified 132 compounds, including phenolics, flavonoids, and terpenoids.</p><p><strong>Conclusion: </strong>This research validates the use of TCM extracts in viral inhibition strategies, demonstrating the utility of integrating traditional remedies with modern scientific approaches to discover new therapeutic agents.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626233","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":"Integrating Metabolomic Analysis, Network Pharmacology, and Molecular Docking to Underlying Pharmacological Mechanism and Ethnobotanical Rationalization for Diabetes Mellitus: Study on Medicinal Plant Fibraurea tinctoria Lour.","authors":"Abdul Halim Umar, Septina Asih Widuri, Yohana Caecilia Sulistyaningsih, Diah Ratnadewi","doi":"10.1002/pca.3477","DOIUrl":"https://doi.org/10.1002/pca.3477","url":null,"abstract":"&lt;p&gt;&lt;strong&gt;Introduction: &lt;/strong&gt;Fibraurea tinctoria Lour. has long been used in traditional medicine to treat diabetes mellitus (DM). However, a comprehensive scientific understanding of its potential active compounds and underlying pharmacological mechanisms still needs to be unveiled.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Objective: &lt;/strong&gt;This study, therefore, presents a novel approach by integrating metabolomic profiling, pharmacological network, and molecular docking analysis to investigate the potential of F. tinctoria as antidiabetes mellitus.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Methods: &lt;/strong&gt;Active compounds were obtained through analysis using ultrahigh-performance liquid chromatography-quadrupole-orbital ion trap-high resolution mass spectrometry (UHPLC-Q-Orbitrap HRMS) and screening of active compounds using Lipinski rule of five and ADMET parameters. Potential targets of F. tinctoria compounds and DM-related targets were retrieved from public databases, such as DisGeNET, GeneCards, OMIM, PharmaGKB, and TTD. The targets' gene ontology (GO) was created using DAVID and protein-protein interactions using STRING. The plant-organ-compound-target-disease network was constructed using Cytoscape. Then, molecular docking analysis predicted and verified the interactions of essential bioactive compounds of F. tinctoria and DM core targets.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Results: &lt;/strong&gt;The network pharmacology approach identified 35 active compounds, 565 compound-related targets, and 17,289 DM-related targets. EGFR, HSP90AA1, ESR1, HSP90AB1, and GSK3B were the core targets, whereas isolariciresinol, cubebin, corypalmine, (-)-8-oxocanadine, and (+)-N-methylcoclaurine were the most active compounds of F. tinctoria with DM potential. GO functional enrichment analysis revealed 483 biological processes, 485 cellular components, and 463 molecular functions. REACTOME pathway enrichment analysis yielded 463 significantly enriched signaling pathways. Of these pathways, the cytokine signaling in the immune system pathway may play a key role in treating DM. The results of molecular docking analysis showed that the core targets of DM, such as 5gnk, 3o0i, 6psj, 5ucj, and 1q5k, bind stably to the analyzed bioactive compounds of F. tinctoria.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Conclusions: &lt;/strong&gt;This study provides significant insights into the potential mechanism of F. tinctoria in treating DM. The main active compounds of F. tinctoria were found to interact with the core targets (EGFR, HSP90AA1, ESR1, HSP90AB1, and GSK3B) through the cytokine signaling pathway in the immune system, suggesting a potential therapeutic pathway for DM. However, it is essential to note that these findings are preliminary, and further research is necessary to validate them. Those research studies could involve in vitro and in vivo studies to confirm the bioactivity of the identified compounds and their interactions with the core targets. When the findings are confirmed, they could have significant clinical implications, potentially leading to develop","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626238","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}