Study on active compounds from Huoxiang Zhengqi Oral Liquid for prevention of coronavirus disease 2019 (COVID-19) based on network pharmacology and molecular docking

ABSTRACT

Objective: To explore the active compounds of Huoxiang Zhengqi Oral Liquid for the treatment of coronavirus desease 2019 (COVID-19) by network pharmacology and molecular docking. Methods： The chemical constituents and action targets of Atractylodes chinensis, Citrus reticulata, Magnolia officinalis, Angelica dahurica, Poria cocos, Areca catechu, Pinellia ternata, Glycyrrhiza uralensis, Pogostemon cablin and Perilla frutescens were retrieved from TCMSP. Uniprot database was used to search the corresponding genes of targets, then Cyoscape 3.7.2 software was used to construct the network of medicinal materials-compound-target (gene) for visualization;GO function enrichment analysis and KEGG pathway enrichment analysis were performed through DAVID to predict its mechanism of action, and histograms and bubble maps were plotted by Prism software and Omicshare database for visualization. Results： The network of medicinal materials-compound-target contained 10 medicinal materials, 123 compounds and 257 corresponding target genes, and the key target genes involved PTGS2, HSP90AB1, AR, CAMSAP2, PPARG, NOS2, etc. GO functional enrichment analysis resulted in 278 GO entries (P < 0.05), including 178 biological processes (BP) entries and 36 cellular component (CC) entries, and 64 molecular function (MF) entries. KEGG pathway enrichment analysis revealed that there were 119 (P < 0.05) signaling pathways involving Hepatitis B, small cell lung cancer, non-small cell lung cancer, bladder cancer, prostate cancer and T cell receptor pathways. The results of molecular docking showed that the core compounds such as quercetin, isorhamnetin, irisolidone, kaempferol, wogonin, and baicalein were similar in affinity with the COVID-19 recommended medicine. Among them, quercetin, isorhamnetin and irisolidone had the strongest affinity. Conclusion: The compounds in Huoxiang Zhengqi Oral Liquid can combine with angiotensin converting enzyme II (ACE2) binding to PTGS2, HSP90AB1, AR, CAMSAP2 and other targets to regulate multiple signaling pathways, thus exerting a preventive or therapeutic effect on COVID-19.