TITLE:
Exploration on Shufeng Jiedu Capsule for Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking
AUTHORS:
Yanwu Zhao, Junhui Hu, Jiang Song, Xinhong Zhao, Yanjing Shi, Yanping Jiang
KEYWORDS:
Shufeng Jiedu Capsule, Network Pharmacology, Molecular Docking, COVID-19
JOURNAL NAME:
Chinese Medicine,
Vol.11 No.1,
March
31,
2020
ABSTRACT: The paper is proposed to explore the potential effects of Shufeng Jiedu Capsule against COVID-19.
The ingredients and targets of Shufeng Jiedu Capsule were collected by the
Traditional Chinese Medicine Systems Pharmacology Database and Analysis
Platform (TCMSP), and the gene names of potential targets were extracted by
UniProtKB. Then we did protein-protein interaction networks functional
enrichment analysis by the STRING platform, reconstructed drug-target
pathways and networks to predict the likely protein targets of the capsule
against COVID-19 with software Cytoscape 3.6.1, and carried out GO enrichment analysis and KEGG analysis with R 5.3.2
software. At last we validated our predictions on molecular docking. The
results suggested that Shufeng Jiedu Capsule contained 155 ingredients and 237
targets, including 26 main active ingredients and 45 key targets. There were
2334 biological processes (BP), 103 cell composition (CC) and 198 molecular functions
(MF) in GO Enrichment Analysis, and 177
pathways in the KEGG analysis. The molecular docking analysis showed that
binding energy for 26 main active ingredients ranged from -32.21
to -25.94 kJ·mol-1, and
the main targets bind to SARS-CoV-2 3CL hydrolase by acting on CASP9, PRKCA,
RELA and others. Our study suggested that Shufeng Jiedu Capsule has potential therapeutic effects on COVID-19.