Jiedu Huoxue Decoction for Cytokine Storm and Thrombosis in Severe COVID-19: A Combined Bioinformatics and Computational Chemistry Approach

Jiedu Huoxue Decoction (JHD), a recommended traditional prescription for patients with severe COVID-19, has appeared in the treatment protocols China. Based on bioinformatics and computational chemistry methods, including molecular docking, dynamics (MD) simulation, Molecular Mechanics Generalized Born Surface Area (MM/GBSA) calculation, we aimed to reveal mechanism of JHD treating COVID-19. The compounds were obtained screened TCMSP, SwissADME, ADMETLab platforms. compound targets from TCMSP STITCH, while COVID-19 Genecards NCBI. protein-protein interaction network was constructed by using STRING. Gene Ontology (GO) KEGG enrichment performed ClueGO R language. AutoDock vina employed docking. 100 ns MD simulation optimal docking complex carried out AmberTools 20. A total 84 29 potential collected. key phytochemicals included quercetin, luteolin, β-sitosterol, puerarin, stigmasterol, kaempferol, wogonin, which could regulate immune system. hub genes IL6, IL10, VEGFA, IL1B, CCL2, HMOX1, DPP4, ACE2. ACE2 DPP4 related SARS-CoV-2 entering cells. GO analysis showed that intervene cytokine storm endothelial proliferation migration thrombosis. MM/GBSA calculation confirmed enriched pathway had high affinities compounds, conformations puerarin-ACE2, quercetin-EGFR, luteolin-EGFR, quercetin-IL1B complexes stable. In word, treat intervening storm, thrombosis, entry SARS-CoV-2, regulating These mechanisms consistent JHD's therapeutic concept “detoxification” “promoting blood circulation removing stasis” research provides theoretical basis development application JHD.