Phytochemical Analysis最新文献

{"title":"Feature-based molecular networking and MS2LDA analysis for the dereplication of adjacent bis-tetrahydrofuran Annonaceous acetogenins.","authors":"Aleksandra Gurgul, Chun-Tao Che","doi":"10.1002/pca.3444","DOIUrl":"10.1002/pca.3444","url":null,"abstract":"<p><strong>Introduction: </strong>Annonaceous acetogenins are a group of natural polyketide compounds possessing notable cytotoxic and antitumor properties. Mass spectrometry (MS) techniques can be used for the structural determination of these compounds, including the location of functional groups along the long alkyl chain.</p><p><strong>Objective: </strong>This study aims to develop a convenient liquid chromatography (LC)-MS-based method for the dereplication of acetogenins in plant extracts using a molecular networking approach.</p><p><strong>Methodology: </strong>The LC-electrospray ionization (ESI)-MS/MS spectra of pure adjacent bis-tetrahydrofuran (THF) acetogenins isolated from Uvaria rufa (Annonaceae) were acquired, along with those of the crude ethyl acetate and hexanes fractions of the plant extract, followed by dereplication and molecular networking analysis using the Global Natural Products Social Molecular Networking (GNPS) platform.</p><p><strong>Results: </strong>A high level of fragmentation of the protonated molecules [M + H]⁺ was observed at collision energies of 37.5 and 25.0 eV. The application of feature-based molecular networking (FBMN) allowed for distinguishing diastereoisomers based on different retention times in the reversed-phase high-performance liquid chromatography method. The acetogenin possessing one or more additional OH groups on the methyl-terminal chain side of the OH-flanked bis-THF ring unit were grouped separately from those lacking such substructure. Furthermore, the MS2LDA analysis revealed shared Mass2Motifs among acetogenins, confirming the structural relations within the molecular network.</p><p><strong>Conclusions: </strong>The ESI-MS/MS-based molecular networking method provided an effective strategy for the dereplication of acetogenins in plant extracts. It is anticipated that this molecular networking approach could be extended to other types of acetogenins to facilitate rapid identification of this class of compounds.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"317-325"},"PeriodicalIF":3.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142133460","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":"Rapidly screening of pancreatic lipase inhibitors from Clematis tangutica using affinity ultrafiltration-HPLC-QTOFMS technique combined with targeted separation, in vitro validation, and molecular docking.","authors":"Yangfei Wei, Tao Chen, Hai Song, Shuo Wang, Cheng Shen, Xiaojun Wang, Yulin Li, Junke Wang","doi":"10.1002/pca.3422","DOIUrl":"10.1002/pca.3422","url":null,"abstract":"<p><strong>Introduction: </strong>Screening of novel pancreatic lipase inhibitors from complex natural products is a meaningful task.</p><p><strong>Objectives: </strong>Through accurately screening and separating pancreatic lipase inhibitors from Clematis tangutica (C. tangutica), to discover new leading compounds for slimming and accelerate the development and utilization of Tibetan medicine resources.</p><p><strong>Methods: </strong>An integrated strategy that combines affinity ultrafiltration and high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (AU-HPLC-QTOFMS), targeted separation, in vitro validation, and molecular docking was developed to screen pancreatic lipase inhibitors from C. tangutica. The AU-HPLC-QTOFMS technique was performed to fish for the potential active substances. Macroporous resin, preparative liquid chromatography, and high-speed countercurrent chromatography were implemented for the accurate and targeted separation of active compounds. The inhibitory activities of target compounds to pancreatic lipase were detected by the inhibition experiments in vitro. The binding affinities and binding sites were analyzed using molecular docking.</p><p><strong>Results: </strong>A total of eleven kinds of pancreatic lipase inhibitory substances were screened from C. tangutica. Seven triterpenoid saponins were screened for the first time as lipase inhibitors and successfully prepared with purities higher than 97%. Tanguticoside B, clematangoticoside J, hederoside H₁, and rutin showed stronger inhibitory effects with IC₅₀ values of 1.539 ± 0.048, 1.661 ± 0.092, 1.793 ± 0.069, and 1.792 ± 0.094 mmol/l. Moreover, they have the lowest ΔG values of -10.84, -9.97, -10.87, and -9.39 kcal/mol to pancreatic lipase.</p><p><strong>Conclusion: </strong>The integrated strategy using AU-HPLC-QTOFMS, targeted separation, in vitro validation, and molecular docking was feasible for rapidly screening and directionally isolating pancreatic lipase inhibitors from C. tangutica.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"101-112"},"PeriodicalIF":3.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141620665","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 DNA Barcoding Within an Orthogonal Approach for Herbal Product Authentication: A Narrative Review.","authors":"Nazia Nazar, Akanksha Saxena, Anu Sebastian, Adrian Slater, Velusamy Sundaresan, Tiziana Sgamma","doi":"10.1002/pca.3466","DOIUrl":"10.1002/pca.3466","url":null,"abstract":"<p><strong>Introduction: </strong>Existing methods for morphological, organoleptic, and chemical authentication may not adequately ensure the accurate identification of plant species or guarantee safety. Herbal raw material authentication remains a major challenge in herbal medicine. Over the past decade, DNA barcoding, combined with an orthogonal approach integrating various testing methods for quality assurance, has emerged as a new trend in plant authentication.</p><p><strong>Objective: </strong>The review evaluates DNA barcoding and common alternative testing in plant-related sectors to enhance quality assurance and accurate authentication.</p><p><strong>Method: </strong>Studies were selected based on their relevance to the identification, quality assurance, and safety of herbal products. Inclusion criteria were peer-reviewed articles, systematic reviews, and relevant case studies from the last two decades focused on DNA barcoding, identification methods, and their applications. Exclusion criteria involved studies lacking empirical data, those not peer-reviewed, or those unrelated to the main focus. This ensured the inclusion of high-quality, pertinent sources while excluding less relevant studies.</p><p><strong>Results: </strong>An orthogonal approach refers to the use of multiple, independent methods that provide complementary information for more accurate plant identification and quality assurance. This reduces false positives or negatives by confirming results through different techniques, combining DNA barcoding with morphological analysis or chemical profiling. It enhances confidence in results, particularly in cases of potential adulteration or misidentification of plant materials.</p><p><strong>Conclusion: </strong>This study highlights the persistent challenges in assuring the quality, purity, and safety of plant materials. Additionally, it stresses the importance of incorporating DNA-based authentication alongside traditional methods, to enhance plant material identification.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"7-29"},"PeriodicalIF":3.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11743069/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142626236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effective strategy for distinguishing raw and vinegar Schisandrae Chinensis Fructus based on electronic eye and electronic tongue combined with chemometrics.","authors":"Lixia Wang, Kaiyang Liu, Tong Wu, Xiaoxu Chen, Yingying Chen, Chunyu Yue, Zhuju Wang, Hongwei Wu, Liying Tang","doi":"10.1002/pca.3427","DOIUrl":"10.1002/pca.3427","url":null,"abstract":"<p><strong>Introduction: </strong>Schisandrae Chinensis Fructus (SCF), a traditional Chinese medicine, has been used in treating virtual injury and strain since ancient times. The Chinese Pharmacopoeia reveals that SCF includes raw (RSCF) and vinegar-processed (VSCF) decoction pieces.</p><p><strong>Objective: </strong>This study developed an effective method combining the electronic eye (e-eye), electronic tongue (e-tongue), and chemometrics to discriminate RSCF and VSCF from the perspective of chemical composition, color, and taste.</p><p><strong>Material and methods: </strong>First, RSCF were collected and processed into VSCF, and their color parameters, e-tongue sensory properties, high-performance liquid chromatography (HPLC) and ultra-HPLC (UPLC) characteristic fingerprints, and nominal ingredients were determined. Multivariate statistical analyses, including principal component, linear discriminant, similarity, and partial least squares discriminant analyses, were conducted.</p><p><strong>Results: </strong>HPLC and UPLC fingerprints were established, demonstrating a > 0.900 similarity. The content determination indicated increased schisantherin A, schisantherin B, and schisandrin A contents in VSCF. The e-eye data demonstrated a > 1.5 total color difference before and after processing ΔE*_ab, indicating the significantly changed sample color and appearance before and after processing. The e-tongue technology was used to quantitatively characterize the taste of RSCF and VSCF. The t-test revealed significantly reduced sourness, aftertaste-bitter, and aftertaste-astringent values of SCF after vinegar processing. Principal component and partial least squares discriminant analyses indicated that e-eye and e-tongue realize the rapid RSCF and VSCF identification.</p><p><strong>Conclusion: </strong>The proposed comprehensive strategy of electronic eye and electronic tongue combined with chemometrics demonstrated satisfactory results with high efficiency, accuracy, and reliability. This can be developed into a novel and accurate method for discriminating RSCF and VSCF.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"156-165"},"PeriodicalIF":3.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141894094","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":"Separation of astragaloside IV from Astragalus membranaceus based on high-speed countercurrent chromatography in continuous injection mode.","authors":"Yin-Di Zhao, Qian-Xia Su, Ning-Li Wang, Dong Pei, Xin-Yi Huang","doi":"10.1002/pca.3438","DOIUrl":"10.1002/pca.3438","url":null,"abstract":"<p><strong>Introduction: </strong>Astragaloside IV (AS-IV) is an index for the quality evaluation of the traditional Chinese medicine Astragalus and an important material basis for Astragalus to exert its medicinal effects, and it is difficult to obtain a single AS-IV by ordinary separation methods.</p><p><strong>Objective: </strong>To find a new isolation method that can prepare AS-IV quickly and efficiently.</p><p><strong>Methodology: </strong>AS-IV was isolated from Astragalus membranaceus extract by high-speed countercurrent chromatography using a two-phase solvent system consisting of ethyl acetate/n-butanol/water (4.2:0.8:5, v/v) at a speed of 950 rpm at a flow rate of 2 mL/min using one of the high-speed countercurrent chromatographic sequential injection models developed during the previous study.</p><p><strong>Results: </strong>Compared with the common countercurrent chromatographic separation, this separation method increased the injection volume and yield by 4-fold and 4.47-fold, respectively, with only about 1.2-fold increase in solvent consumption and separation time, and the purity was basically not reduced, and 55.9 mg of AS-IV, with a purity of 96.95%, was finally prepared from 400 mg of the crude extract in 240 min.</p><p><strong>Conclusion: </strong>The continuous injection mode of high-speed countercurrent chromatography was able to successfully prepare a large amount of AS-IV with high purity at one time.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"273-278"},"PeriodicalIF":3.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142073472","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":"Comprehensive metabolome characterization of leaves, internodes, and aerial roots of Vanilla planifolia by untargeted LC-MS and GC × GC-MS.","authors":"Falco Beer, Christoph H Weinert, Johannes Wellmann, Silke Hillebrand, Jakob Peter Ley, Sebastian T Soukup, Sabine E Kulling","doi":"10.1002/pca.3414","DOIUrl":"10.1002/pca.3414","url":null,"abstract":"<p><strong>Introduction: </strong>Untargeted metabolomics is a powerful tool that provides strategies for gaining a systematic understanding of quantitative changes in the levels of metabolites, especially when combining different metabolomic platforms. Vanilla is one of the world's most popular flavors originating from cured pods of the orchid Vanilla planifolia. However, only a few studies have investigated the metabolome of V. planifolia, and no LC-MS or GC-MS metabolomics studies with respect to leaves have been performed.</p><p><strong>Objective: </strong>The aim of the study was to comprehensively characterize the metabolome of different organs (leaves, internodes, and aerial roots) of V. planifolia.</p><p><strong>Material and methods: </strong>Characterization of the metabolome was achieved using two complementary platforms (GC × GC-MS, LC-QToF-MS), and metabolite identification was based on a comparison with in-house databases or curated external spectral libraries.</p><p><strong>Results: </strong>In total, 127 metabolites could be identified with high certainty (confidence level 1 or 2) including sugars, amino acids, fatty acids, organic acids, and amines/amides but also secondary metabolites such as vanillin-related metabolites, flavonoids, and terpenoids. Ninty-eight metabolites showed significantly different intensities between the plant organs. Most strikingly, aglycons of flavonoids and vanillin-related metabolites were elevated in aerial roots, whereas its O-glycoside forms tended to be higher in leaves and/or internodes. This suggests that the more bioactive aglycones may accumulate where preferably needed, e.g. for defense against pathogens.</p><p><strong>Conclusion: </strong>The results derived from the study substantially expand the knowledge regarding the vanilla metabolome forming a valuable basis for more targeted investigations in future studies, e.g. towards an optimization of vanilla plant cultivation.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"30-51"},"PeriodicalIF":3.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11743222/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141734911","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Digital identification of Aucklandiae radix, Vladimiriae radix, and Inulae radix based on multivariate algorithms and UHPLC-QTOF-MS analysis.","authors":"Xian Rui Wang, Jia Ting Zhang, Xiao Han Guo, Ming Hua Li, Wen Guang Jing, Xian Long Cheng, Feng Wei","doi":"10.1002/pca.3421","DOIUrl":"10.1002/pca.3421","url":null,"abstract":"<p><strong>Introduction: </strong>The identification of Aucklandiae Radix (AR), Vladimiriae Radix (VR), and Inulae Radix (IR) based on traits and microscopic features is susceptible to the state of samples and the subjective awareness of personnel, and the identification based on a few or single chemical compositions is a cumbersome and time-consuming procedure and fails to rationally and effectively utilize the information of unknown components and is not specificity enough.</p><p><strong>Objectives: </strong>This study aimed to improve the identification efficiency, strengthen supervision, and realize digital identification of three Chinese medicines. Ultra-high-performance liquid chromatography with quadrupole time-of-flight mass spectrometry (UHPLC-QTOF-MS) combined with multivariate algorithms was used to explore the digital identification of AR, VR, and IR.</p><p><strong>Materials and methods: </strong>UHPLC-QTOF-MS was used to analyze AR, VR, and IR. The MS data combined with multivariate algorithms such as partial least squares discrimination analysis (PLS-DA) and artificial neural networks (ANNs) was used to filter important variables and data modeling. Finally, the optimal model was selected for the digital identification of three herbs.</p><p><strong>Results: </strong>The results showed that three herbs can be distinguished on the whole level, and through feature screening, 591 characteristic variables combined with multivariate algorithms to construct data models. The ANN model was the best with accuracy = 0.983, precision = 0.984, and external verification showed the reliability and practicability of ANN model.</p><p><strong>Conclusion: </strong>ANN model combined with MS data is of great significance for tdigital identification of AR, VR, and IR. It is an important reference for developing the digital identification of traditional Chinese medicines at the individual level based on UHPLC-QTOF-MS and multivariate algorithms.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"92-100"},"PeriodicalIF":3.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141788852","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":"Chemical profiling and quality evaluation of raw and vinegar-processing frankincense by multiple UPLC-MS/MS techniques.","authors":"Na Li, Yuan Wang, Jinqiu Rao, Zicheng Ma, Bingyang Zhang, Zhiying Dou, Kai Wang, Feng Qiu","doi":"10.1002/pca.3435","DOIUrl":"10.1002/pca.3435","url":null,"abstract":"<p><strong>Introduction: </strong>Frankincense is used for analgesic, tumor-suppressive, and anti-inflammatory treatments in Traditional Chinese Medicine but poses toxicological concerns. Vinegar processing is a common technique used to reduce the toxicity of frankincense.</p><p><strong>Objective: </strong>This study aimed to investigate the chemical composition and quality evaluation of raw and vinegar-processing frankincense by multiple UPLC-MS/MS techniques. Additionally, we purposed refining the vinegar processing technique and identifying potentially harmful ingredients in the raw frankincense.</p><p><strong>Methodology: </strong>Sub-chronic oral toxicity studies were conducted on raw and vinegar-processing frankincense in rats. The composition of frankincense was identified by UPLC-Q-TOF-MS/MS. Chemometrics were used to differentiate between raw and vinegar-processing frankincense. Potential chemical markers were identified by selecting differential components, which were further exactly determined by UPLC-QQQ-MS/MS. Moreover, the viability of the HepG2 cells of those components with reduced contents after vinegar processing was assessed.</p><p><strong>Results: </strong>The toxicity of raw frankincense is attenuated by vinegar processing, among which vinegar-processing frankincense (R40) (herb weight: rice vinegar weight = 40:1) exhibited the lowest toxicity. A total of 83 components were identified from frankincense, including 40 triterpenoids, 37 diterpenoids, and 6 other types. The contents of six components decreased after vinegar-processing, with the lowest levels in R40. Three components, specifically 3α-acetoxy-11-keto-β-boswellic acid (AKBA), 3α-acetoxy-α-boswellic acid (α-ABA), and 3α-acetoxy-β-boswellic acid (β-ABA), inhibited the viability of HepG2 cells. The processing of frankincense with vinegar at a ratio of 40:1 could be an effective method of reducing the toxicity in raw frankincense.</p><p><strong>Conclusion: </strong>Our research improves understanding of the toxic substance basis and facilitates future assessments of frankincense quality.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"234-245"},"PeriodicalIF":3.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141898045","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":"Comprehensive analysis of chemical and enantiomeric stability of terpenes in Cannabis sativa L. flowers.","authors":"Justine Raeber, Bryan Bajor, Michael Poetzsch, Christian Steuer","doi":"10.1002/pca.3432","DOIUrl":"10.1002/pca.3432","url":null,"abstract":"<p><strong>Objective: </strong>Cannabis sativa L. is renowned for its medicinal and recreational uses. With the increasing global legalization of C. sativa L.-based products for medicinal purposes, there is a growing need for well-characterized products. While the stability of cannabinoids such as tetrahydrocannabinol and cannabidiol is well understood, information on the chemical and enantiomeric stability of terpenes remains scarce. This is despite the fact that terpenes are also thought to have pharmacological activity and may contribute to the overall effect of C. sativa L.</p><p><strong>Methods: </strong>To address these challenges, four analytical methods based on chiral, polar, and apolar gas chromatographic separation combined with either MS or FID detection were developed and validated. These methods successfully separated and quantified a total of 29 terpenes, including 13 enantiomers and 5 diastereomers specific to C. sativa L. Furthermore, terpenes and authentic C. sativa L. flowers and extracts were subjected to UV and heat treatments to observe potential degradation reactions over time.</p><p><strong>Results: </strong>Each terpene generates a unique pattern of degradation products resulting in a diverse array of oxidation and cyclization products. P-cymene was identified as a major product of terpene aging. Notably, no enantiomeric conversion was detected, suggesting that the formation of (-)-α-pinene in cannabis extracts, for example, originates from other terpenes.</p><p><strong>Conclusion: </strong>Terpenes have different degradation rates, even though they are structurally similar. In addition, cultivar- and growth-condition-specific enantiomeric ratios were observed in C. sativa L., confirming that enantiomer production is species-specific and has to be considered for therapeutical applications.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"205-217"},"PeriodicalIF":3.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11742972/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141894093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quaternity method for integrated screening, separation, extraction optimization, and bioactivity evaluation of acetylcholinesterase inhibitors from Sophora flavescens Aiton.","authors":"Yutong Zhang, Yuchi Zhang, Sainan Li, Chunming Liu, Jiaqi Liang, Yuyu Nong, Ming Chen, Ruijun Sun","doi":"10.1002/pca.3415","DOIUrl":"10.1002/pca.3415","url":null,"abstract":"<p><strong>Introduction: </strong>Sophora flavescens Aiton (Fabaceae), a ubiquitous plant species in Asia, contains a wide range of pharmacologically active compounds, such as flavonoids, with potential anti-Alzheimer's disease (anti-AD) effects.</p><p><strong>Objectives: </strong>The objective of the study is to develop a quaternity method for the screening, isolation, extraction optimization, and activity evaluation of acetylcholinesterase (AChE)-inhibiting compounds from S. flavescens to realize high-throughput screening of active substances in traditional Chinese medicine and to provide experimental data for the development of anti-AD drugs.</p><p><strong>Methods: </strong>With AChE as the target molecule, affinity ultrafiltration and liquid chromatography-mass spectrometry were applied to screen for potential inhibitors of the enzyme in S. flavescens. Orthogonal array experiments combined with the multi-objective Non-Dominated Sorting Genetic Algorithm III was used for the first time to optimize the process for extracting the active substances. Enzyme inhibition kinetics and molecular docking studies were performed to verify the potential anti-AD effects of the active compounds.</p><p><strong>Results: </strong>Five AChE-inhibiting compounds were identified: kushenol I, kurarinone, sophoraflavanone G, isokurarinone, and kushenol E. These were successfully separated at purities of 72.88%, 98.55%, 96.86%, 96.74%, and 95.84%, respectively, using the n-hexane/ethyl acetate/methanol/water (4.0/5.0/4.0/5.0, v/v/v/v), n-hexane/ethyl acetate/methanol/water (5.0/5.0/6.0/4.0, v/v/v/v), and n-hexane/ethyl acetate/methanol/water (4.9/5.1/5.7/4.3, v/v/v/v) mobile phase systems. Enzyme inhibition kinetics revealed that kushenol E had the best inhibitory effect.</p><p><strong>Conclusion: </strong>This study elucidates the mechanism of action of five active AChE inhibitors in S. flavescens and provides a theoretical basis for the screening and development of anti-AD and other therapeutic drugs.</p>","PeriodicalId":20095,"journal":{"name":"Phytochemical Analysis","volume":" ","pages":"52-67"},"PeriodicalIF":3.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141493027","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}