Study on active compounds of Yupingfeng San for prevention of coronavirus disease 2019 (COVID-19) based on network pharmacology and molecular docking / 中草药

ABSTRACT

Objective: To find out the active compounds of Yupingfeng San for the prevention and treatment of the coronavirus pneumoniadisease 2019 (COVID-19) using network pharmacology and molecular docking, with a purpose to find a better clinical use of Yupingfeng San. Methods: The effective ingredients and targets of Astragali Radix, Atractylodis Macrocephalae Rhizoma and Saposhnikoviae Radix were searched from the traditional Chinese medicine system pharmacology analysis platform (TCMSP) website, and the protein and protein interactive network of Yupingfeng San was established using the String database (PPI). Cytoscape 3.6.1 software was used for data analysis to extract the Hub network from the PPI network. The KEGG pathway analysis was performed using the String database and the molecular docking was performed using ChemOffice, PyMOL, and Auto Dock software. Results: A total of 45 effective ingredients were obtained with limited screening conditions [oral bioavailability (OB) ≥ 30%; drug-like (DL) ≥ 0.18], and 345 potential targets and 15 key targets of Yupingfeng San were screened. A total of 50 pathways were obtained by KEGG pathway analysis, among which 25 main pathways were selected, including PIK3R1 target regulation PI3K-Akt signaling pathway, Ras signaling pathway, HIF-1 signaling pathway, and MAPK signaling pathways and T cell receptor signaling pathways. Conclusion: The active compounds in Yupingfeng San can inhibit the combination between SARS-CoV-2 protein and angiotensin-converting enzyme II (ACE2), thus regulating multiple signal pathways (PIK3R1, IGF1R, etc), which plays a role in the prevention of COVID-19.