Combinatorial chemistry & high throughput screening · 2026
An Analysis of Effective Components of Pulsatillae radix Using UHPLC-QTOF- MS/MS and Network Pharmacology to Investigate its Effects on Ulcerative Colitis.
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Zhang Jiaojiao, Chen Xing, Li Yuman, Ma Xue, Xu Nuo, Wang Tuanjie, Shi Yun, Qin Kunming
Аннотация
INTRODUCTION: Pulsatillae radix (PR), a medicinal root plant and a well-known Chinese herbal remedy, is primarily used for its heat-clearing, detoxifying, blood-cooling, and antiinflammatory properties.
METHODS: The constituents of PR were systematically analyzed using UHPLC-Q-TOFMS/ MS. Potential targets of active components were identified via the SwissTargetPrediction and PharmMapper databases, while (ulcerative colitis) UC-related disease targets were retrieved from GeneCard and other relevant databases. Overlapping targets between PR and UC were determined using Venn analysis. The STRING database was employed to generate a PPI network for the intersecting targets, and core targets were identified using the CytoNCA plugin. GO and KEGG pathway enrichment analyses were conducted using the DAVID platform. Lastly, molecular docking of key components with target proteins was carried out using PyMOL.
RESULTS: A total of 27 active compounds, 237 drug targets, and 4622 disease targets were identified. Intersection analysis revealed 141 shared targets, while the PPI network identified 10 hub targets. GO and KEGG enrichment analyses indicated that the hub targets were primarily associated with phosphorylation, cytoplasmic functions, nuclear receptor activity, as well as pathways related to the AGE-RAGE products signaling, TCR signaling, lipid and cholesterol metabolism, and various cancer-related pathways. Molecular docking experiments demonstrated that (+)- pinoresinol, cichoric acid, β-ecdysone, pulsatilla saponin D, 23-HBA, and AB4 exhibited stable binding to PIK3R1, TLR4, and ESR1, with AB4 forming the most stable complex with ESR1.
DISCUSSION: PR exerts therapeutic effects on UC through the synergistic actions of multicomponents (AB4, 23-HBA), multi-targets (ESR1, TLR4, PIK3R1), and multi-pathways (AGERAGE, TCR).
METHODS: The constituents of PR were systematically analyzed using UHPLC-Q-TOFMS/ MS. Potential targets of active components were identified via the SwissTargetPrediction and PharmMapper databases, while (ulcerative colitis) UC-related disease targets were retrieved from GeneCard and other relevant databases. Overlapping targets between PR and UC were determined using Venn analysis. The STRING database was employed to generate a PPI network for the intersecting targets, and core targets were identified using the CytoNCA plugin. GO and KEGG pathway enrichment analyses were conducted using the DAVID platform. Lastly, molecular docking of key components with target proteins was carried out using PyMOL.
RESULTS: A total of 27 active compounds, 237 drug targets, and 4622 disease targets were identified. Intersection analysis revealed 141 shared targets, while the PPI network identified 10 hub targets. GO and KEGG enrichment analyses indicated that the hub targets were primarily associated with phosphorylation, cytoplasmic functions, nuclear receptor activity, as well as pathways related to the AGE-RAGE products signaling, TCR signaling, lipid and cholesterol metabolism, and various cancer-related pathways. Molecular docking experiments demonstrated that (+)- pinoresinol, cichoric acid, β-ecdysone, pulsatilla saponin D, 23-HBA, and AB4 exhibited stable binding to PIK3R1, TLR4, and ESR1, with AB4 forming the most stable complex with ESR1.
DISCUSSION: PR exerts therapeutic effects on UC through the synergistic actions of multicomponents (AB4, 23-HBA), multi-targets (ESR1, TLR4, PIK3R1), and multi-pathways (AGERAGE, TCR).