Comparative metabolomic profiling and potential bioactive marker discovery of three Clerodendrum species and their different plant parts.
This study established a multi-dimensional analytical strategy combining UHPLC-Q-TOF/MS, untargeted metabolomics, network pharmacology and molecular docking to systematically explore potential bioactive markers and related metabolic pathways of Clerodendrum plants. Three dominant Clerodendrum specie...
| Publicado en: | Fitoterapia Vol. 192 |
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| Autores principales: | , , , , , , , , , , , , |
| Formato: | research Journal Article |
| Publicado: |
Elsevier B.V.
Jul2026
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=ccm&AN=194803937&site=ehost-live header: @attributes: shortDbName: ccm uiTerm: 194803937 longDbName: CINAHL Complete uiTag: AN controlInfo: bkinfo: dissinfo: jinfo: jid: 0367326X JF4 jtl: Fitoterapia issn: 0367326X maglogo: N pubinfo: dt: Jul2026 vid: 192 pid: 467 pub: Elsevier B.V. place: New York, New York artinfo: ui: 194803937 194803937 194803937 10.1016/j.fitote.2026.107322 194803937 ppct: 1 formats: tig: atl: Comparative metabolomic profiling and potential bioactive marker discovery of three Clerodendrum species and their different plant parts. aug: au: Xia, Ti-yu Liu, Xiao-kang Jiang, Hui-ling Xu, Yan-bo Wang, Jia-wei Feng, Lin Chen, Jie-ting Li, Zhen-Wei Zhang, Dai-di Peng, Li-hua Qiao, Wei-lin Lai, Minling Guo, De-an affil: Department of Pharmaceutics, School of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China sug: subj: Plant Roots Analysis Plant Stems Analysis Plants, Medicinal Metabolomics Organic Chemicals Biological Markers Analysis Drug Discovery Plants Comparative Studies Metabolites Liquid Chromatography-Mass Spectrometry Chromatography, High Pressure Liquid Glycosides Flavonoids Multivariate Analysis Network Pharmacology Molecular Docking Simulation Gene Expression Drug Effects Protein Kinases Drug Effects Signal Transduction Drug Effects Medicine, Herbal ab: This study established a multi-dimensional analytical strategy combining UHPLC-Q-TOF/MS, untargeted metabolomics, network pharmacology and molecular docking to systematically explore potential bioactive markers and related metabolic pathways of Clerodendrum plants. Three dominant Clerodendrum species, namely Clerodendrum philippinum var. simplex , Clerodendrum philippinum and Clerodendrum lindleyi , were analyzed using their roots and stems. This work aimed to clarify the scientific evidence supporting their rational medicinal use and efficient resource exploitation. A total of 95 metabolites were annotated via UHPLC-Q-TOF/MS, mainly consisting of phenylethanoid glycosides, diterpenoids and flavonoids. Multivariate statistical analysis screened out 18 differential characteristic compounds capable of differentiating plant species and parts. Notably, such variations were mainly reflected in content levels, while their core chemical skeletons kept highly consistent. Eleven candidate bioactive ingredients were excavated by network pharmacology, and molecular docking verification confirmed that these ingredients exhibited favorable binding activities against core targets PIK3CA and AKT1. The highly consistent chemical profiles and predicted therapeutic pathways solidly support the feasibility of developing and applying the three Clerodendrum species as homologous medicinal materials. Collectively, this study provides fundamental experimental evidence for quality standard formulation and rational development of multi-origin Clerodendrum medicinal herbs, especially for their clinical application in prescriptions including Shiqi Waigan Granules. [Display omitted] • An integrated strategy combining UHPLC-Q-TOF/MS-based chemical profiling, untargeted metabolomics, network pharmacology, and molecular docking elucidate bioactive markers of Clerodendrum. • 95 compounds were characterized from Clerodendrum using UHPLC-Q-TOF/MS. • 11 bioactive components were screened; six core compounds showed strong binding to PIK3CA and AKT1 via the PI3K-AKT pathway. • Comparative metabolomics revealed chemical consistency and variation in three Clerodendrum species supporting their use and quality control. pubtype: Academic Journal doctype: research Journal Article ougenre: Article language: English refInfo: holdings: @attributes: islocal: N |
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