Mechanism of Shufeng Jiedu Capsules in Treating Coronavirus Based on Network Pharmacology and Molecular Docking

doi:10.19803/j.1672-8629.2021.02.04

Abstract

Abstract: Objective To explore the possible mechanism by which Shufeng Jiedu capsules can be used for treating the coronavirus (COVID-19) by using network pharmacology. Methods Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) was used to screen the active ingredients and to predict targets of Shufeng Jiedu capsules. The COVID-19 related genes were screened via the Online Mendelian Inheritance in Man (OMIM) and The Human Gene Database (GeneCards), and the drug-target-disease network and protein-protein interaction (PPI) network were constructed with Cytoscape software. Autodock_vina was used for molecular docking verification. GO(Gene Ontology) function and Kyoto encyclopedia of genes and genomes (KEGG) pathway enrichment were analyzed based on David database. Results The results showed that 190 kinds of active ingredients in Shufeng Jiedu capsules were screened, and 299 predicted targets were selected. There were 52 targets that were intersected with COVID-19. Through the topological analysis of the drug-target-disease network and PPI network, eight core active components including resveratrol, puerarin, and quercetin were screened out, so were four core targets such as interleukin-6 (IL-6), tumor necrosis factor (TNF), mitogen-activated protein kinase 8 (MAPK8), and mitogen-activated protein kinase 1 (MAPK1). A total of 130 GO entries with P≤0.05 and False Discovery Rate （FDR）≤0.05 were enriched, involving lipopolysaccharide-mediated signal pathways, cytokine activity, inflammatory response, and immune response. 23 KEGG pathways with P≤0.05, FDR≤0.05, were enriched to TNF signal pathway, phosphatidylinositol 3 kinase-protein kinase B (PI3K-AKT) signal pathway, nuclear factor kappa-B (NF-кB) signaling pathway, hypoxia-inducible factor-1 quotation pathway, and calcium ion signaling pathway. Molecular docking verification showed that the core active components possessed good binding activity with the receptor-binding domain of virus chimera and angiotensin-converting enzyme. Conclusion Resveratrol, puerarin, emodin and other components of Shufeng Jiedu capsules may affect the invasion of virus by acting on ACE and cell serine protease, thus having therapeutic effect against COVID-19.

Key words: network pharmacology, molecular docking, Shufeng Jiedu capsule, novel coronavirus pneumonia, angiotensin-converting enzyme

CLC Number:

R978.7

LIU Xiao, XU Yinying, JIANG Sunmin, XU Yun. Mechanism of Shufeng Jiedu Capsules in Treating Coronavirus Based on Network Pharmacology and Molecular Docking[J]. Chinese Journal of Pharmacovigilance, 2021, 18(2): 115-120.

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