Exploring the mechanism of Carthami Flos in treating ischemic stroke based on network pharmacology and molecular docking

Ischemic stroke, the most prevalent form of stroke, is a leading global cause of mortality and long-term disability. Carthami Flos, a classic TCM herb for blood stasis, improves circulation and offers anticoagulant, anti-inflammatory, and antioxidant effects. This study seeks to uncover how Carthami Flos may alleviate ischemic stroke. The active ingredients of Carthami Flos were screened from the TCMSP database, and their potential targets were predicted via the STP database. Targets associated with ischemic stroke were collected from the GeneCard database. A protein-protein interaction (PPI) network was constructed using STRING and visualized through Cytoscape. GO and KEGG enrichment analyses were performed using DAVID. A component-target network was established utilizing Cytoscape, and molecular docking was conducted with AutoDock Vina. The research forecasted 20 active ingredients and 499 potential target genes of Carthami Flos, with 143 targets overlapping those linked to ischemic stroke. Key PPI network targets were notably enriched in stress repair in response to injuries and external stimuli, regulation of cell membrane, and the binding and metabolism of biomolecules. These targets also clustered in metabolic and cardiovascular diseases and cancers. Quercetin was hypothesized as the main active ingredient driving Carthami Flos’s therapeutic benefits, with IL6, TNF, ALB, AKT1, IL1B, PTGS2, MMP9, and HIF1A pinpointed as core target genes. Molecular docking verified quercetin’s stable binding to these eight core targets. Our study is the first to systematically integrate network pharmacology with molecular docking to elucidate the synergistic “multi-component, multi-target, multi-pathway” mechanism of Carthami Flos against ischemic stroke. This strategy reveals that quercetin, interacting with core targets like IL6, TNF, and AKT1, plays a more central role than previously recognized, offering a novel holistic perspective for understanding its therapeutic underpinnings. • 143 shared targets of Carthami Flos and ischemic stroke are predicted. • Carthami Flos alleviates ischemic stroke through multiple pathways and targets. • Quercetin is Carthami Flos’ main active ingredient for alleviating ischemic stroke. • Quercetin can stably bind to 8 core targets.