This work explores the bioactive constituents and potential therapeutic mechanisms of Shufeng Jiedu Capsules (SFJDC) against the novel coronavirus using an integrated strategy combining network pharmacology and molecular docking approaches. Chemical constituents of SFJDC were collected from the TCMSP, TCMID, and BATMAN-TCM databases. Candidate active compounds were filtered according to ADME (absorption, distribution, metabolism, and excretion) criteria and structurally confirmed using PubChem, Chemical Book, and ChemDraw software, after which ligand structures for molecular docking were prepared. The SARS Coronavirus-2 major protease (SARS-CoV-2-Mpro) and angiotensin-converting enzyme 2 (ACE2) were selected as docking targets, and AutoDock software was applied to evaluate binding interactions. An integrated herbs–active components–targets network was constructed using Cytoscape 3.7.1, while Gene Ontology (GO) functional annotation and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed through the DAVID platform.
In total, 1,244 chemical constituents were identified from SFJDC, of which 210 met the criteria for active components. Ninety-seven of these compounds were further subjected to molecular docking with SARS-CoV-2-Mpro and ACE2, yielding 48 components with favorable binding affinity to SARS-CoV-2-Mpro. Ten compounds—including 7-acetoxy-2-methylisoflavone, kaempferol, quercetin, baicalein, glabrene, glucobrassicin, isoglycyrol, wogonin, petunidin, and luteolin—were capable of simultaneously interacting with both SARS-CoV-2-Mpro and ACE2. Among them, kaempferol, wogonin, and baicalein exhibited the strongest binding performance. The constructed network comprised 7 herbs, 10 key active compounds, and 225 predicted targets. GO analysis indicated that these targets participated in 653 biological processes, while KEGG enrichment identified 130 signaling pathways with a false discovery rate ≤ 0.01. Overall, the major active constituents of SFJDC—particularly kaempferol, wogonin, and baicalein—may exert anti–SARS-CoV-2 effects by binding to ACE2 and modulating multiple targets and signaling pathways, thereby contributing to the therapeutic potential of SFJDC against COVID-19.
