Combinatorial chemistry & high throughput screening · 2026
Decoding Barberry Root's Therapeutic Network: A Synergistic Solution for IBS-D.
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Yan Qi, Wang Xufei, Jiang Huijiao, Zhou Xuan, Wu Xiangwei, Chen Xueling
Аннотация
INTRODUCTION: Barberry Root (Sankezhen, SKZ), a traditional Uyghur herb from Xinjiang, China, has been shown to alleviate diarrhea-predominant irritable bowel syndrome (IBSD); however, its molecular mechanisms remain unclear. This study aimed to systematically predict SKZ's therapeutic targets and pathways for IBS-D using computational and experimental integration.
METHODS: Active SKZ compounds and targets were sourced from TCM-Suite, BATMAN-TCM, and related databases. IBS-D targets were identified via DisGeNET and GeneCards, etc. Protein- Protein Interaction (PPI) networks, Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses were performed. Molecular docking and 100-ns Molecular Dynamics (MD) simulations validated compound-target stability. In vitro (LPS-induced RAW264.7 macrophages) and in vivo (IBS-D model rats, isolated intestinal segments) experiments verified SKZ's effects.
RESULTS: Fifteen bioactive compounds and 85 overlapping targets were identified, with four key compounds [(R)-Reticuline, Ferulic acid 4-O-glucoside, Magnoflorine, SW 7] and 15 hub targets (e.g., ESR1, EGF, ALB) prioritized. Enrichment analyses linked targets to inflammation and intestinal motility pathways. Docking showed strong binding affinities (<-8.0 kcal/mol), and MD simulations confirmed stability. SKZ suppressed inflammatory mediators, downregulated CHAT/C-FOS/5-HT3R/5-HT4R mRNA, and antagonized acetylcholine/barium chloride-induced intestinal contractions.
DISCUSSION: The findings highlight SKZ's synergistic role in ameliorating IBS-D via multipathway regulation, consistent with existing research on inflammation and neurotransmission, though limitations include the need for further validation of individual compounds.
CONCLUSION: SKZ exerts synergistic therapeutic effects on IBS-D by ameliorating inflammation and regulating neurotransmission and intestinal motility, potentially via NF-κB/MAPK, COX- 2/PGE2, cholinergic/5-HT, and calcium/potassium channel pathways, forming a multidimensional network.
METHODS: Active SKZ compounds and targets were sourced from TCM-Suite, BATMAN-TCM, and related databases. IBS-D targets were identified via DisGeNET and GeneCards, etc. Protein- Protein Interaction (PPI) networks, Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses were performed. Molecular docking and 100-ns Molecular Dynamics (MD) simulations validated compound-target stability. In vitro (LPS-induced RAW264.7 macrophages) and in vivo (IBS-D model rats, isolated intestinal segments) experiments verified SKZ's effects.
RESULTS: Fifteen bioactive compounds and 85 overlapping targets were identified, with four key compounds [(R)-Reticuline, Ferulic acid 4-O-glucoside, Magnoflorine, SW 7] and 15 hub targets (e.g., ESR1, EGF, ALB) prioritized. Enrichment analyses linked targets to inflammation and intestinal motility pathways. Docking showed strong binding affinities (<-8.0 kcal/mol), and MD simulations confirmed stability. SKZ suppressed inflammatory mediators, downregulated CHAT/C-FOS/5-HT3R/5-HT4R mRNA, and antagonized acetylcholine/barium chloride-induced intestinal contractions.
DISCUSSION: The findings highlight SKZ's synergistic role in ameliorating IBS-D via multipathway regulation, consistent with existing research on inflammation and neurotransmission, though limitations include the need for further validation of individual compounds.
CONCLUSION: SKZ exerts synergistic therapeutic effects on IBS-D by ameliorating inflammation and regulating neurotransmission and intestinal motility, potentially via NF-κB/MAPK, COX- 2/PGE2, cholinergic/5-HT, and calcium/potassium channel pathways, forming a multidimensional network.