Identifying the Mechanism of Polygoni Cuspidati Rhizoma et Radix in Treating Acute Liver Failure Based on Network Pharmacology and Molecular Docking

Abstract

Background and Objective. Acute liver failure (ALF) is a rare clinical syndrome with a poor prognosis and leads to multiple organ failure. Polygoni Cuspidati Rhizoma et Radix (PCRR) is a commonly used Chinese medicine, which is recognized as a potential therapeutic herb against ALF. This study aimed to explore the pharmacological mechanisms of the therapeutic effect of PCRR in ALF via network pharmacology and molecular docking. Materials and Methods. The potential bioactive compounds of PCRR and their targets were collected from TCMSP, TCMID, and BATMAN-TCM databases with absorption, distribution, metabolism, and excretion protocols (oral bioavailability ≥30% and drug-likeness ≥0.18). The ALF-related target genes were identified using the GeneCards and OMIM databases. A protein-protein interaction (PPI) network among these targets was constructed using the Cytoscape software to obtain the core targets. The genes associated with ALF were analyzed via Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses to identify the signaling pathways related to the therapeutic effect of PCRR in ALF. Results. In total, 10 bioactive compounds of PCRR and 200 targets related to them were obtained, and 2913 ALF-related target genes were identified. PPI network analysis pinpointed 15 core targets, namely, TP53, AKT1, JUN, HSP90AA1, MAPK1, RELA, TNF, ESR1, IL6, MYC, MAPK14, FOS, RB1, CDKN1A, and EGFR. GO enrichment and KEGG pathway analyses revealed that the therapeutic mechanisms of PCRR in ALF are related to cell metabolism, oxidative stress, inflammation, and hepatocyte apoptosis. Conclusion. This is the first study to explore the therapeutic mechanisms of PCRR in ALF via network pharmacology and molecular docking. This study provides a research platform with candidate ALF-related targets of PRCC for the development of therapeutics against ALF.

Through network pharmacology and molecular docking to explore the underlying mechanism of Artemisia annua L. treating in abdominal aortic aneurysm

“…The difference between the two values is too large. We predicted the compounds and targets that play a major role in A. annua, and the compounds with high degree-value have higher representativeness while referring to previous studies (Feng et al, 2022;Hong et al, 2022;, we selected the top five compounds for subsequent validation and molecular docking. By screening a total of 117 intersections of a drug-disease gene, the topological analysis of 11 hub genes RELA, APK14, CCND1, MAPK1, AKT1, MYC, MAPK8, TP53, ESR1, FOS, and JUN were finally performed.…”

“…Referring to the previous research literature (Powell, 1998;Hong et al, 2022;, we selected the top 5 active ingredients in A. annua as ligands and hub genes from the PPI network as receptors for molecular docking validation. According to the molecular docking method, the 3D structure of the active component was downloaded from PubChem CID, the protein structure guide of the target was downloaded from the PDB database, and the hydrodewatering and hydrogenation of the protein were carried out by using PyMol software (Seeliger and de Groot, 2010;Lill and Danielson, 2011).…”

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