Biochemical Systematics and Ecology最新文献_第2页

Chemical constituents from the roots of Rubus crataegifolius Bunge and their chemotaxonomic significance 山楂根的化学成分及其化学分类意义

IF 2 4区生物学

Biochemical Systematics and Ecology Pub Date : 2026-06-01 Epub Date: 2025-12-25 DOI: 10.1016/j.bse.2025.105212

Wei Liu , Yu-Li Zhang , Piao Yan, Ze Wu, Meng-Wei Gao, Shuo Tian, Ren-Bo An, Li-Li Jin

{"title":"Chemical constituents from the roots of Rubus crataegifolius Bunge and their chemotaxonomic significance","authors":"Wei Liu , Yu-Li Zhang , Piao Yan, Ze Wu, Meng-Wei Gao, Shuo Tian, Ren-Bo An, Li-Li Jin","doi":"10.1016/j.bse.2025.105212","DOIUrl":"10.1016/j.bse.2025.105212","url":null,"abstract":"<div><div>Twenty-seven compounds were isolated from the roots of Rubus crataegifolius Bunge (R. crataegifolius), including one sterol (1), seventeen triterpenoids (2–11, 13, 15–17, 21–23), two organic acids (12, 14), two cerebrosides (18, 19), one glycoside (20), two phenolic acids (24, 25) and two flavonoids (26, 27). Among these, compounds 4 and 19 were isolated from the family Rosaceae for the first time, while compounds 5, 12, 14, and 18 were originally identified within the genus Rubus. Additionally, compounds 3, 7–10, 13, 20, 22, 25, and 27 were firstly isolated from R. crataegifolius. Structures of all compounds were identified by 1H and 13C NMR and MS spectroscopy and NMR data. The distribution of these compounds offers complementary insights for the chemotaxonomy of Rubus and its relationships within the Rosaceae.</div></div>","PeriodicalId":8799,"journal":{"name":"Biochemical Systematics and Ecology","volume":"126 ","pages":"Article 105212"},"PeriodicalIF":2.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145814186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Untargeted metabolomics profiling of Ajuga L. species (Lamiaceae): Comprehensive workflow and chemodiversity assessment using FTIR, QTRAP LC-MS/MS fingerprinting, and molecular networking 利用FTIR、QTRAP LC-MS/MS指纹图谱和分子网络技术，综合工作流程和化学多样性评估麻草属植物（Lamiaceae）的非靶向代谢组学分析

IF 2 4区生物学

Biochemical Systematics and Ecology Pub Date : 2026-06-01 Epub Date: 2026-01-28 DOI: 10.1016/j.bse.2026.105232

Navaz Kharazian , Chun Lei Zhiang

{"title":"Untargeted metabolomics profiling of Ajuga L. species (Lamiaceae): Comprehensive workflow and chemodiversity assessment using FTIR, QTRAP LC-MS/MS fingerprinting, and molecular networking","authors":"Navaz Kharazian , Chun Lei Zhiang","doi":"10.1016/j.bse.2026.105232","DOIUrl":"10.1016/j.bse.2026.105232","url":null,"abstract":"<div><div>The genus Ajuga L. (Lamiaceae), known for its diverse morphological traits and established medicinal properties, comprises over 300 species worldwide. Despite its pharmacological relevance, inter- and intraspecific metabolomic and chemodiversity data remain limited. This study employed a comprehensive, untargeted metabolomics approach that integrated FTIR and QTRAP LC–MS/MS with molecular networking to address this knowledge gap. Twenty-five accessions, representing two species, three subspecies, and two varieties, were collected from natural habitats. The dried aerial parts were extracted using 98 % methanol and then processed via ultrasonic homogenization. An automated workflow facilitated compound annotation, biomarker identification, intraspecific variation analysis, chemotype identification, and molecular networking using MetaboAnalyst 6.0 and the GNPS platform. FTIR profiling revealed dominant vibrational bands associated with O–H, N–H, C–H, C<img>O, C<img>C, C–O, and C–N stretching, as well as N–H and C–H bending. Classical molecular networking via the GNPS platform annotated 261 molecular features, including 139 metabolites that had not been previously reported in Ajuga. A total of 77 validated biomarkers and 17 intraspecific chemotypes with distinct taxonomic significance were identified. Sixty-nine molecular networks were constructed, displaying extensive subcluster diversity and rich chemical variability. The integrated analytical pipeline combining LC-MS/MS and FTIR fingerprinting with multivariate and automated workflows effectively discriminated Ajuga taxa. The chemodiversity uncovered in thi study provides essential data for future phytochemical and pharmacological investigations.</div></div>","PeriodicalId":8799,"journal":{"name":"Biochemical Systematics and Ecology","volume":"126 ","pages":"Article 105232"},"PeriodicalIF":2.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146090470","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Phytochemical investigation of Vernonia amygdalina Delile 苦杏仁的植物化学研究

IF 2 4区生物学

Biochemical Systematics and Ecology Pub Date : 2026-06-01 Epub Date: 2026-01-14 DOI: 10.1016/j.bse.2026.105223

Pham Thi Bich Dao , Le Ba Vinh , Nguyen Tien Dat , Ngo Van Hieu , Chu Van Tan , Pham Van Cong , Nguyen Thi Thanh , Nguyen Hai Dang , Hoang Le Tuan Anh

{"title":"Phytochemical investigation of Vernonia amygdalina Delile","authors":"Pham Thi Bich Dao , Le Ba Vinh , Nguyen Tien Dat , Ngo Van Hieu , Chu Van Tan , Pham Van Cong , Nguyen Thi Thanh , Nguyen Hai Dang , Hoang Le Tuan Anh","doi":"10.1016/j.bse.2026.105223","DOIUrl":"10.1016/j.bse.2026.105223","url":null,"abstract":"<div><div>Phytochemical investigation of the methanol extracts from the stems and leaves of Vernonia amygdalina Delile afforded one new stigmastane steroidal saponin, named 28-epi-vernoramyoside D (1), together with five known analogues: vernoramyoside D (2), (22R,23S,24R,28S)-28-methoxy-7,8,9,11-tetradehydro-3β,16α,21,24-tetrahydroxy 21,23:22,28-diepoxy-5α-stigmastane (3), vernoamyoside E (4), veramyoside H (5), and veramyoside J (6). The structures of all isolated compounds were elucidated by comprehensive 1D and 2D NMR spectroscopy, along with HR-ESI-MS analysis. Compounds 1–6 were evaluated for their inhibitory activities against α-glucosidase and xanthine oxidase. Among them, compounds 5 and 6 exhibited significant α-glucosidase inhibition, with IC50 values of 48.55 ± 4.31 μM and 7.42 ± 0.95 μM, respectively, comparable to that of acarbose (127.53 ± 1.73 μM). None of the compounds showed inhibitory activity against xanthine oxidase. These findings highlight the chemotaxonomic significance of the isolated constituents and their potential as α-glucosidase inhibitory agents.</div></div>","PeriodicalId":8799,"journal":{"name":"Biochemical Systematics and Ecology","volume":"126 ","pages":"Article 105223"},"PeriodicalIF":2.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Discrimination of various botanical origins of Lasiosphaera calvatia and their adulterant by chemical fingerprint, multi-component quantification, and chemometric analysis 用化学指纹图谱、多组分定量和化学计量分析方法鉴别不同植物来源的牛蹄草及其伪品

IF 2 4区生物学

Biochemical Systematics and Ecology Pub Date : 2026-06-01 Epub Date: 2026-01-14 DOI: 10.1016/j.bse.2026.105227

Hong Sun , Yanjuan Zhai , Jiafei Li , Xingyu Guo , Jiayi Wang , Chao Gu , Yujing Zhang , Song Li , Shengjun Chen , Chaofeng Zhang , Dali Kang , Yuntian Zhang

{"title":"Discrimination of various botanical origins of Lasiosphaera calvatia and their adulterant by chemical fingerprint, multi-component quantification, and chemometric analysis","authors":"Hong Sun , Yanjuan Zhai , Jiafei Li , Xingyu Guo , Jiayi Wang , Chao Gu , Yujing Zhang , Song Li , Shengjun Chen , Chaofeng Zhang , Dali Kang , Yuntian Zhang","doi":"10.1016/j.bse.2026.105227","DOIUrl":"10.1016/j.bse.2026.105227","url":null,"abstract":"<div><div>Lasiosphaera calvatia, a macrofungus from the Lycoperdaceae family, is a famous traditional Chinese medicine with various pharmacological activities, but its chemotaxonomy investigation is relatively insufficient. In addition to the three official origins recorded in the Pharmacopeia of the People's Republic of China: Lasiosphaera fenzlii, Calvatia gigantea, and Calvatia lilacina, there are other related species and adulterants in the market, such as Bovistella sinensis, and it is necessary to establish effective methods for species discrimination. To achieve this task, High-performance liquid chromatography (HPLC) fingerprint method were developed, and a total of 19 characteristic peaks were established. Combined with chemometric analysis, including cluster analysis (CA), principal component analysis (PCA), and orthogonal partial least squares-discriminant analysis (OPLS-DA), the four species were effectively discriminated. Simultaneously, 6 components (α-linolenic acid, linoleic acid, palmitic acid, oleic acid, stearic acid, and ergosterol) were determined, and the content analysis proposed them as characteristic markers for species discrimination. The above results are integrated to indicate that the quality of Calvatia lilacina and Calvatia gigantea is relatively high, and Bovistella sinensis is the lowest. The established methods are durable and reproducible, providing a foundation for quality evaluation and identification of this medicinal material.</div></div>","PeriodicalId":8799,"journal":{"name":"Biochemical Systematics and Ecology","volume":"126 ","pages":"Article 105227"},"PeriodicalIF":2.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A new sesquiterpene and other constituents from Dendrobium nobile Lindl. and their chemotaxonomic significance 从石斛中分离出一种新的倍半萜和其他成分。以及它们的化学分类意义

IF 2 4区生物学

Biochemical Systematics and Ecology Pub Date : 2026-06-01 Epub Date: 2026-01-16 DOI: 10.1016/j.bse.2026.105229

Wenyuan Zhou , Yi Yang , Xiaonan Li , Xiujuan Fu , Siwei Chen , Hui Lei , Ying Zhang , Dan Zhang , Chunlian Wu

引用次数: 0

Chemical constituents from the rhizomes of Abelmoschus manihot (L.) and their chemotaxonomic significance 麻豆根状茎化学成分及其化学分类意义

IF 2 4区生物学

Biochemical Systematics and Ecology Pub Date : 2026-06-01 Epub Date: 2026-01-21 DOI: 10.1016/j.bse.2026.105234

Ruiqing Wu , Yuhuan Sun , Shaoshan Gao , Shumeng Guo , Zhaoyang Lin , Changjiang Ying , Yan Li

{"title":"Chemical constituents from the rhizomes of Abelmoschus manihot (L.) and their chemotaxonomic significance","authors":"Ruiqing Wu , Yuhuan Sun , Shaoshan Gao , Shumeng Guo , Zhaoyang Lin , Changjiang Ying , Yan Li","doi":"10.1016/j.bse.2026.105234","DOIUrl":"10.1016/j.bse.2026.105234","url":null,"abstract":"<div><div>Phytochemical investigation on the rhizomes of Abelmoschus manihot (L.) has resulted in the isolation of 24 natural compounds including six phenolics (1–3, 5, 17 and 19), one sesquiterpenoid (4), three coumarins (7–9), three alkaloids (6, 11 and 12), one lignan (10), two nucleosides (13 and 14), three terpenoids (15, 18 and 20), one steroid (16) and four flavonoids (21–24) from its ethanolic extract using column chromatography. Their structures were determined by analysis of NMR spectra and comparison of the data with literature. Among them, nine compounds (1, 5, 9–12, 17, 19 and 20) were firstly found in the family Malvaceae; and nine compounds (2, 4, 6–8, 15, 18, 21 and 22) were isolated for the first time from A. manihot (L.). Their chemotaxonomic significance was comprehensively discussed herein.</div></div>","PeriodicalId":8799,"journal":{"name":"Biochemical Systematics and Ecology","volume":"126 ","pages":"Article 105234"},"PeriodicalIF":2.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034523","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Deciphering foliar volatiles of Artemisia kangleipakensis from four different regions of Manipur, India: Insights from HS-SPME-GC-MS and chemometric analysis 来自印度曼尼普尔四个不同地区的康莱巴蒿叶挥发物的解析：HS-SPME-GC-MS和化学计量分析的见解

IF 2 4区生物学

Biochemical Systematics and Ecology Pub Date : 2026-06-01 Epub Date: 2025-12-30 DOI: 10.1016/j.bse.2025.105213

Sonia Sougrakpam , Nameirakpam Bunindro Singh , Yallappa Rajashekar

{"title":"Deciphering foliar volatiles of Artemisia kangleipakensis from four different regions of Manipur, India: Insights from HS-SPME-GC-MS and chemometric analysis","authors":"Sonia Sougrakpam , Nameirakpam Bunindro Singh , Yallappa Rajashekar","doi":"10.1016/j.bse.2025.105213","DOIUrl":"10.1016/j.bse.2025.105213","url":null,"abstract":"<div><div>The genus Artemisia L. is known for its wide variety of species, diverse chemical composition, and multi-applications in medicine, food, horticulture, and ecological restoration. Mugwort is a common name for several species of the genus. Artemisia kangleipakensis S. Sougrakpam, R. Ganesan and Y. Rajashekar is a wild-grown mugwort variety, described from Ukhrul, Manipur, North-East India. The HS-SPME combined GC-MS technique was employed to investigate the composition and chemical variability of foliar volatiles of Artemisia kangleipakensis from four regions of Manipur, along with chemometric analysis. The GC-MS analyses identified a total of 43 VOCs in the sample across four different regions: 31 in Koubru, 26 in Purul, 22 in Huishu, and 37 in Ukhrul, representing 98 % of the total area analysed. The Koubru constituted a diverse range of chemical classes: 13 monoterpenes, 7 sesquiterpenes, 2 alkanes, 2 alkenes, 1 ketone, and 5 alcohols. Santolina triene (61.97–66.55 %) and 2-thujene (4.57–17.16 %) were predominant compounds, followed by o-cymene (1.03–7.78 %) and caryophyllene (1.85–3.28 %) across the four regions. The current findings indicate that the major compound profiles across all regions studied are similar, with monoterpenes more abundant than sesquiterpenes. Major compounds shared a similar qualitative composition but differed in their quantitative composition. This volatile fingerprint may be significant for understanding the species from chemotaxonomic, chemophenetic, and ecological perspectives. These results highlight the dominant volatile organic compounds (VOCs), which could offer a roadmap for bioprospecting and potential future applications.</div></div>","PeriodicalId":8799,"journal":{"name":"Biochemical Systematics and Ecology","volume":"126 ","pages":"Article 105213"},"PeriodicalIF":2.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Metabolomic discrimination of the Primula auricula genetic complex 报春花遗传复合体的代谢组学鉴定

IF 2 4区生物学

Biochemical Systematics and Ecology Pub Date : 2026-06-01 Epub Date: 2026-01-21 DOI: 10.1016/j.bse.2026.105230

Stéphanie Morelon , Gaëtan Glauser , Emmanuel Defossez , Jérémy Gauthier , Jason Grant , Nadir Alvarez , Sergio Rasmann

{"title":"Metabolomic discrimination of the Primula auricula genetic complex","authors":"Stéphanie Morelon , Gaëtan Glauser , Emmanuel Defossez , Jérémy Gauthier , Jason Grant , Nadir Alvarez , Sergio Rasmann","doi":"10.1016/j.bse.2026.105230","DOIUrl":"10.1016/j.bse.2026.105230","url":null,"abstract":"<div><div>Understanding how evolutionary history and ecological pressures shape plant chemical diversity is central to ecology and evolution, yet it remains unclear whether metabolomic data can reliably detect fine-scale, intraspecific divergence, particularly in morphologically cryptic taxa. While metabolomics has revealed broad patterns of chemical evolution across lineages, its power to resolve genetically structured variation within species is still underexplored. Here, we investigated the alpine Primula auricula complex, a morphologically uniform but genetically subdivided taxon distributed across the Alps. Using ultra-high-performance liquid chromatography coupled with mass spectrometry, we profiled the metabolomes of individuals sampled from 37 populations spanning three main genetic clades and an outlier group, previously identified through ddRADseq phylogeography. We found that metabolomic diversity carries a strong phylogenetic signal: each clade exhibited distinct chemical profiles, with exclusive or enriched metabolite superclasses such as carotenoids in one clade and phenylpropanoids in another. Outlier populations displayed reduced metabolomic richness, consistent with potential genetic drift or bottlenecks. While phylogenetic structure was the dominant driver of chemical variation, climatic variables, particularly temperature and precipitation, modulated certain stress-related metabolite groups, such as octadecanoids. Our results demonstrate that metabolomic profiling can capture both historical divergence and ecological adaptation in cryptic alpine taxa. By linking chemical, genetic, and environmental variation, this study highlights metabolomics as a cost-effective and high-resolution approach to uncover cryptic diversity, refine taxonomy, and inform conservation strategies in biodiversity hotspots increasingly threatened by climate change.</div></div>","PeriodicalId":8799,"journal":{"name":"Biochemical Systematics and Ecology","volume":"126 ","pages":"Article 105230"},"PeriodicalIF":2.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Secondary metabolites of Lepidium sativum seeds and their chemotaxonomic significance 枸杞种子次生代谢产物及其化学分类意义

IF 2 4区生物学

Biochemical Systematics and Ecology Pub Date : 2026-06-01 Epub Date: 2026-02-06 DOI: 10.1016/j.bse.2026.105236

Xiaoyu Zhang , Xinge Huang , Hui Lu , Jun Li

{"title":"Secondary metabolites of Lepidium sativum seeds and their chemotaxonomic significance","authors":"Xiaoyu Zhang , Xinge Huang , Hui Lu , Jun Li","doi":"10.1016/j.bse.2026.105236","DOIUrl":"10.1016/j.bse.2026.105236","url":null,"abstract":"<div><div>Phytochemical investigations on Lepidium sativum L. seeds led to the isolation and structural elucidation of eight secondary metabolites, including two lignan glucosides (1−2), three uridine derivatives (3−5), and three aromatic compounds (6−8). The structures of isolated compounds were unambiguously established by comprehensive spectroscopic methods, including 1D and 2D NMR experiments and high-resolution electrospray ionization mass spectrometry (HR-ESI-MS). All these compounds were discovered from L. sativum for the first time. Notably, three uridine derivatives, lepidiumuridine C (3), lepidiumuridine A (4), and lepidiumuridine K (5), were strictly distributed in L. sativum and L. apetalum, n-benzylformamide (6) was only found in L. sativum and L. meyenii, and 2-(4-hydroxyphenyl)ethanenitrile (7) only existed in several plants of Brassicaceae, supporting their potential as chemotaxonomic markers. These findings enhance the chemical profile of L. sativum and contribute to a better understanding of its systematic position within Brassicaceae.</div></div>","PeriodicalId":8799,"journal":{"name":"Biochemical Systematics and Ecology","volume":"126 ","pages":"Article 105236"},"PeriodicalIF":2.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184942","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Echinochloa colona (L.) Link: Chemical constituents, in vitro COX-2 inhibitory activity and in silico study 棘球藻（L.）链接：化学成分，体外COX-2抑制活性和硅研究

IF 2 4区生物学

Biochemical Systematics and Ecology Pub Date : 2026-06-01 Epub Date: 2026-01-06 DOI: 10.1016/j.bse.2026.105214

Dina E. Abdelhay , Yhiya Amen , Ahmed R. Ali , Marwa Elsbaey , Madiha A. Hassan

{"title":"Echinochloa colona (L.) Link: Chemical constituents, in vitro COX-2 inhibitory activity and in silico study","authors":"Dina E. Abdelhay , Yhiya Amen , Ahmed R. Ali , Marwa Elsbaey , Madiha A. Hassan","doi":"10.1016/j.bse.2026.105214","DOIUrl":"10.1016/j.bse.2026.105214","url":null,"abstract":"<div><div>Echinochloa colona (L.) Link (Poaceae) is considered one of the world's most problematic grass weeds, impacting numerous crops globally. Phytochemical investigation of the entire plant using TLC and column chromatography has led to the isolation of nine compounds. Based on NMR spectroscopy, they were identified as tricin (1), tricin 7-O-β-D-glucoside (2), a mixture of salcolin C & D (3), salcolin A (4), aegicin A (5), tachioside (6), a mixture of β-sitosterol & stigmasterol (7), β-sitosterol-3-O-β-D-glucoside (8), and docosanoic acid (9). Compounds 2–6 and 9 are reported for the first time in the genus Echinochloa, while 7b and 8 are newly identified in E. colona. The chemotaxonomic significance of 1–9 has been discussed revealing compounds 1–5 of potential chemotaxonomic significance. In vitro COX-2 inhibition assay identified compounds 9 and 5 as the most active, with IC50 values of 0.945 μM and 1.222 μM, respectively, compared to celecoxib (0.366 μM). Molecular docking revealed that compound 1 exhibited strong binding affinity at the COX-2 active site, followed by compounds 6 and 9, supporting their potential as anti-inflammatory agents. Pharmacokinetic profiling of compound 1 indicated favorable ADME properties, including high gastrointestinal absorption, good bioavailability, and no violations of Lipinski's rules or PAINS alerts. These findings highlight the therapeutic potential of E. colona metabolites in inflammation-related disorders.</div></div>","PeriodicalId":8799,"journal":{"name":"Biochemical Systematics and Ecology","volume":"126 ","pages":"Article 105214"},"PeriodicalIF":2.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0