Exploration on active compounds of Feiduqing for treatment of COVID-19 based on network pharmacology and molecular docking / 中草药

ABSTRACT

Objective: To explore the active compounds of Feiduqing in the treatment of coronavirus disease 2019 (COVID-19) pneumonia. Methods: The Chinese medicine system pharmacology analysis platform (TCMSP) was used to obtain the three Chinese medicine-related components and targets of Oroxylum indicum, Gardenia jasminoides and Sophora flavescens of Feiduqing, and the genes corresponding to the targets were queried through the UniProt database. The STRING platform was used to build the target PPI network. DAVID was used to perform GO biological processes and KEGG pathway enrichment analysis was used to perform network topology analysis on core targets. Cytoscape 3.7.0 was used to construct a component-target network analysis to predict the mechanism of Feiduqing. The core active compound of Feiduqing was molecularly docked with the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) 3CL hydrolase, and the first three compounds with the lowest binding energy were docked with angiotensin converting enzyme II (ACE2). Results: The component-target network included 269 nodes and 4 204 edges, including 50 components such as quercetin, beta-sitosterol, kaempferol, etc, and key targets included JUN, AKT1, TP53, PTGS2, FOS, ESR1, etc. The function enrichment analysis of GO yielded 2 187 (P < 0.05), including 1 877 biological process (BP) entries, 105 cellular components (CC) entries, and 205 molecular functions (MF) entries. Twenty-five signal pathways were screened by KEGG enrichment analysis (P < 0.05), mainly including hepatitis B, pathways in cancer, TNF signaling pathway, pancreatic cancer, toxoplasmosis pathway, etc. The active ingredients with the lowest molecular docking binding energy acting on SARS-CoV-2 3CL hydrolase were luteolin (-26.78 kJ/mol), quercetin (-26.36 kJ/mol), 8-prenyl-kaempferol (-25.94 kJ/mol). Conclusion: The active compound of Feiduqing may have a therapeutic effect on COVID-19 through the action on targets such as JUN, AKT1, TP53, PTGS2, FOS, ESR1, binding with angiotensin converting enzyme II (ACE2) and regulating many signaling pathways.