| Summary: | Fructus anisi stellati (FAS) is an anise-scented star-shaped fruit from Illicium verum tree. It is commonly consumed in many cultures as food and medicine, particularly as a remedy for infantile colic (IC). The elucidation of molecular mechanisms of action would contribute to the understanding of the traditional therapy of FAS and help to guide the preclinical and clinical study of this herb. The aim is to investigate the key therapeutic compounds of FAS and to explore the underlying molecular mechanisms of FAS therapy. The chemical compounds of FAS were obtained through data mining on TCMSP and ADME screening, and the common targets of the FAS compounds and the IC-correlated diseases were obtained from PharmMapper, GeneCards, and OMIM databases. GO and KEGG databases were used for molecular function and pathway enrichment. Cytoscape was used for network construction and analysis. SystemsDock was used for molecular docking. Three key compounds (i.e., quercetin, luteolin, and kaempferol), 19 targets, 7 molecular pathways, and 12 IC-correlated diseases were identified to be involved in the molecular mechanisms of FAS for the treatment of IC. This work showed that three therapeutic modules were primarily engaged in the molecular mechanisms of FAS for IC therapy, including the inhibition of inflammatory reactions, stimulating immunoglobulin A (IgA) production in the gastrointestinal tract, and enhancing the secretion of digestive enzymes.
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