Systematic analysis of the mechanism of Xiaochaihu decoction in hepatitis B treatment via network pharmacology and molecular docking. (November 2021)

• Record Type: Journal Article
• Authors: Zeng, Ya; Xiao, Shen; Yang, Luna; Ma, Kai; Shang, Hanxiao; Gao, Yinli; Wang, Yuan; Zhai, Fei; Xiang, Rongwu
• Is Part Of: Computers in biology and medicine. Volume 138(2021)
• Publication Date: 2021-11
• Subjects: Xiaochaihu decoction -- Hepatitis B -- Network pharmacology -- Molecular docking; Medicine -- Data processing -- Periodicals; Biology -- Data processing -- Periodicals; 610.285
• DOI: 10.1016/j.compbiomed.2021.104894
• Languages: English
• ISSNs: 0010-4825

Abstract

Abstract: Hepatitis B (HB) is a globally prevalent infectious disease caused by the HB virus. Xiaochaihu decoction (XCHD) is a classic herbal formula with a long history of clinical application in treating HB. Although the anti-HB activity of XCHD has been reported, systematic research on the exact mechanism of action is lacking. Here, a network pharmacology-based approach was used to predict the active components, important targets, and potential mechanism of XCHD in HB treatment. Investigation included drug-likeness evaluation; absorption, distribution, metabolism, and elimination (ADME) screening; protein-protein interaction (PPI) network construction and cluster analysis; Gene Ontology (GO) analysis; and Kyoto Encyclopedia of Genes and Genomes (KEGG) annotation. Molecular docking was adopted to investigate the interaction between important target proteins and active components. Eighty-seven active components of XCHD and 155 anti-HB targets were selected for further analysis. The GO enrichment and similarity analysis results indicated that XCHD might perform similar or the same GO functions. Glycyrrhizae Radix (GR), one of the seven XCHD herbs, likely exerts some unique GO functions such as the regulation of interleukin-12 production, positive regulation of interleukin-1 beta secretion, and regulation of the I-kappaB/NF-kappaB complex. The PPI network and KEGG pathway analysis results showed that XCHD affects HB mainly through modulating pathways related to viral infection, immunity, cancer, signal transduction, and metabolism. Additionally, molecular docking verified that the active compounds (quercetin, chrysin, and capsaicin) could bind with the key targets. This work systematically explored the anti-HB mechanism of XCHD and provides a novel perspective for future pharmacological research. Graphical abstract: Image 1 Highlights: The potential mechanism of Xiaochaihu decoction against hepatitis B was investigated. Quercetin, chrysin and capsaicin were identified as the active compounds. The Gene Ontology similarity and Eg (H) score were used to analyze the GO functions. Glycyrrhizae Radix et rhizoma was found to likely perform some unique GO functions.