Analysis of the Active Components and Mechanism of Three Prescriptions in the Treatment of COVID-19 Via Network Pharmacology and Molecular Docking

Purpose: Prescriptions of Han-Shi-Yu-Fei (HSYF), Han-Shi-Zu-Fei (HSZF), and Yi-Du-Bi-Fei (YDBF) were effective in treating COVID-19. Based on network pharmacology molecular docking, overlapping Traditional Chinese medicines (TCMs), their active components, core targets explored this study. Methods: First, the TCMs components collected from Medicine Systems Pharmacology Database Analysis Platform (TCMSP) by evaluating Oral Bioactivity (OB) Drug Likeness (DL). The potential COVID-19 SwissTargetPrediction, Gene Cards, Venn 2.1.0 databases. ontology (GO) Kyoto Encyclopedia Genes Genomes (KEGG) enrichment analyzed via DAVID6.8.1 database. Through comprehensive analysis “prescriptions-TCMs-components” (P-T-C), “components-targets-pathways” (C-T-P) “protein–protein interaction” (PPI) networks constructed Cytoscape 3.7.1 software, obtained. Finally, binding energies these with ACE2 SARS-CoV-2 3CL AutDockTools-1.5.6 PyMOL software. Results: In all, five TCMs, 40 47 candidate obtained prescriptions. There 288 GO entries ( P < 0.05), including 211 biological process (BP), cell composition (CC), 37 function (MF) entries. Most 105 KEGG pathways 0.05) involved viral infection inflammation. “PPI” “C-T-P” networks, (EGFR, PTGS2, CDK2, GSK3B, PIK3R1, MAPK3) (Q27134551, acanthoside B, neohesperidin, irisolidone) high degrees Molecular docking results showed that above-mentioned four could inhibit SARS-COV-2 to protect against Conclusion: study, three prescriptions treatment elaborated providing a reference for applications.