Network Pharmacology and Molecular Docking Analysis Explores the Mechanisms of Cordyceps sinensis in the Treatment of Oral Lichen Planus

Abstract

Objective. Oral lichen planus (OLP) is the most common potentially malignant disorder of the oral cavity. This study aimed to investigate the mechanism of action of Cordyceps sinensis in the treatment of OLP and provides a theoretical support for improving current treatment regimens for OLP. Methods. The active components and therapeutic targets of Cordyceps sinensis were predicted and screened using the TCMSP, SymMap, PubMed, HIT 2.0, and PharmMapper databases, while the relevant OLP targets were predicted and screened using the DisGeNET and GeneCards databases. Protein-protein interactions (PPI) were examined using the String database, and Cytoscape was used to combine and illustrate the findings. GO and KEGG pathway enrichment analyses were carried out using RStudio, and AutoDock Vina and Pymol were used for molecular docking and visualization, respectively. Results. A total of 404 potential target genes were discovered after evaluating 21 active compounds from Cordyceps sinensis. Potential therapeutic targets included 67 targets that matched and overlapped with OLP, including TNF, IL-6, CD4, EGFR, and IL1B. Key targets were predominantly engaged in the PI3K-Akt signaling pathway and the MAPK signaling pathway, according to the GO and KEGG analyses. These targets have a connection to biological processes including apoptosis signaling pathway regulation, T cell activation, and oxidative stress response. The molecular docking results showed that TNF, IL-6, CD4, EGFR, and IL1B could bind to their corresponding active components. Conclusions. Cordyceps sinensis contains multiple components and acts on multiple targets and multiple pathways. Particularly, Cordyceps sinensis targets TNF, IL-6, CD4, EGFR, and IL1B, regulates PI3K-Akt and MAPK signaling pathways, as well as takes part in biological processes including apoptosis, T cell activation, and oxidative stress. Cordyceps sinensis could be a crucial choice in the therapy of OLP.

Expression of epithelial growth factor receptor as a protein marker in oral reticular and erosive lichen planus

“…In a recent study by Ma et al [ 18 ] in 2022, among 52 possible targets, TNF, IL-6, CD4, EGFR, IL1B, IL10, AKT1, VEGFA, TP53, and IL2 had the highest degree values, indicating that these targets are important in the development of OLP and are expected to be targeted for clinical treatment of OLP. They also recommended that Cordyceps sinensis as a traditional Chinese medicine could be a beneficial choice in the OLP treatment.…”

“…Ma et al [ 18 ] in 2022 described that EGFR is one of the most important targets in the development of OLP. Some studies showed overexpression of EGFR in OSCC [ 19 ].…”

Elucidation of the mechanism of Zhenbao pills for the treatment of spinal cord injury by network pharmacology and molecular docking: A review

“…In this study, 2D files of small molecule ligands were downloaded by querying the PubChem database (https://pubchem.ncbi.nlm.nih.gov/), [28] and the ligand formats were optimized and converted to 3D structures by ChemBio3D 14.0.0 software.The PDB format files of the receptors were obtained by downloading from the Uniprot database (https://www.uniprot.org/) and the PDB database (http://www1.rcsb.org/), and the receptors were de-hydrogenated and de-residualized using PyMOL 2.4 software (https://pymol.org/2/). [29–31] Use AutoDockTools 1. 5.…”

“…The PDB format files of the receptors were obtained by downloading from the Uniprot database (https://www.uniprot.org/) and the PDB database (http://www1.rcsb.org/), and the receptors were de-hydrogenated and de-residualized using PyMOL 2.4 software (https://pymol.org/2/). [29][30][31] Use AutoDockTools 1. 5.…”

Integrated bioinformatics and network pharmacology to identify the therapeutic target and molecular mechanisms of Scutellaria barbata plus Hedyotis diffusa herb pair on esophageal squamous cell carcinoma

“…The PPI network le was then loaded into the Cytoscape software for visualization, and the "CytoHubba" plug-in was used to calculate three topological parameters including Degree Centrality (DC), Closeness Centrality (CC), and Betweenness Centrality (BC) [33] . These three topological parameters, a higher value represents greater importance of the node in the merged network [34] . Subsequently, these screened hub genes were imported into the Cytoscape software, and constructed the PPI core sub network.…”