Exploration on the Mechanism of Fufei Jiedu Prescription in the Treatment of Lung Adenocarcinoma based on Network Pharmacology and Molecular Docking
Year: 2024
Type: article
Abstract: Objective: This investigation aims to elucidate the mechanism of action underlying the Fufei Jiedu formula in the treatment of lung adenocarcinoma by employing network pharmacology techniques and molecular docking strategies. Methods: The TCMSP, HERB, BATMAN, ETCM databases and analysis platforms were utilized to identify active ingredients and potential targets. The genes associated with lung adenocarcinoma were searched in the OpenTargets, DrugBank, and GeneCards databases to identify the intersection targets of the FuFei JieDu detoxification and lung adenocarcinoma. Subsequently, a FuFei JieDu detoxification-component-target-lung adenocarcinoma network model map was created using Cytoscape3.9.1 software. Additionally, The STRING database was utilized to construct a protein-protein interaction (PPI) network map in order to identify key targets. The GO function and KEGG pathway enrichment analyses were conducted to explore the potential mechanisms of drug action on the disease. Finally, molecular docking was conducted to confirm the binding affinity of key active components and core targets using AutoDock Tools software. Results: The research identifying 99 active compounds and their 582 associated targets connected to lung adenocarcinoma. 121 intersection targets were selected, including 5 chemical compound that serve as the material basis for the treatment of lung adenocarcinoma, luteolin, wogonin, baicalein and kaempferol. After analyzing the PPI network map, core targets such as TP53, AKT1, STAT3, EGFR, MYC, BCL2, and CTNNB1 were identified. The GO and KEGG enrichment analysis revealed that121 genes were primarily enriched in biological processes such as programmed cell death, immune regulation, and oxidative stress, as well as signaling pathways including PI3K/Akt, AGE/RAGE, TNF, and PDL-1pathway. The outcomes of the molecular docking studies uncovered these associations, compounds such as EGFR, CTNNB1, and AKT1 had good affinity with target molecules like quercetin, Calycosin, baicalin, β-sitosterol, and Delta-D. Conclusion: A variety of components such as quercetin, Calycosin, baicalin, β-sitosterol, and Delta-D in the Fufei Jiedu prescription may participate in the regulation of multiple pathways such asPI3K/Akt, AGE/RAGE, TNF, and PDL-1 pathway by acting on EGFR, CTNNB1, AKT1 and other targets to inhibit the proliferation, invasion and metastasis of lung adenocarcinoma, and play a synergistic anti-tumor effect.
Authors: Yali Chen, Yuanchun Wang, Yuxian Wang, Jiejie Li, Peihua Shen
Institution: Shaanxi University of Chinese Medicine
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4406699441