Computer-Aided Active Ingredients Screening and Validation of Dong Medicine for Fever and Cough Exploration

To systematically screen and verify the active components in the Dong ethnic medicine Lengyuxiao Tang (LYXT; Semen Pharbitidis, Verbena officinalis L., and Zingiber officinale Roscoe) for treating fever and cough, this scheme established a methodology process integrating network pharmacology prediction and experimental verification. Firstly, using the traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP), with an oral bioavailability (OB) ≥ 30% and drug-likeness (DL) ≥ 0.18 as criteria, the key active components of LYXT were screened, and the related targets for fever and cough were collected from multiple disease databases. Subsequently, the "component-target-disease" interaction network was constructed, and, through topological analysis and gene ontology (GO) and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment, the core action targets (CYP3A4, POR) and key signaling pathways (MAPK pathway) were identified. Molecular docking technology was used to verify the binding ability of key components to core targets. Finally, a chronic bronchitis mouse model was established by intranasal instillation of lipopolysaccharide (LPS), and the in vivo anti-inflammatory efficacy of the predicted main active components was verified. The results showed that components such as β-carotene and saparenol, screened by network pharmacology, exhibited varying degrees of anti-inflammatory effects in animal experiments, and their mechanisms may involve inhibition of the MAPK/p38 signaling pathway. This scheme provides a repeatable example for the screening and mechanism research of active components in traditional ethnic medicines.