Network pharmacological and molecular docking study of the effect of Liu-Wei-Bu-Qi capsule on lung cancer
1The Second Department of Oncology, The First Affiliated Hospital of Anhui University of Chinese Medicine, Hefei 230031, Anhui Province, China. cbdcnmyy929@sina.com.
Background:
Although Liu-Wei-Bu-Qi capsule (LBC) inhibits tumor progression by improving the physical condition and immunity of patients with lung cancer (LC), its exact mechanism of action is unknown.
Aim:
To through compound multi-dimensional network of chemical ingredient-target-disease-target- protein-protein interaction (PPI) network, the principle of action of Chinese medicine prescription was explained from molecular level.
Methods:
Network pharmacology and molecular docking simulations were used to analyze the relationship among the main components, targets, and signaling pathways of LBC in treatment of LC.
Results:
From the analysis, 360 LBC active ingredient-related targets and 908 LC-related targets were identified. PPI network analysis of the LBC and LC overlapping targets identified 16 hub genes. Kyoto Encyclopedia of Genes and Genomes analysis suggested that LBC can target the vascular endothelial growth factor signaling pathway, Toll-like receptor signaling pathway, prolactin signaling pathway, FoxO signaling pathway, PI3K-Akt signaling pathway and HIF-1 signaling pathway in the treatment of LC. Molecular docking simulations showed that quercetin had the best affinity for MAPK3, suggesting that quercetin in LBC may play an important role in the treatment of LC.
Conclusion:
The results showed that the active ingredients in LBC can play a crucial role in the treatment of LC by regulating multiple signaling pathways. These results provide insights into further studies on the mechanism of action of LBC in the treatment of LC.
Insights
Liu-Wei-Bu-Qi capsule (LBC) may treat lung cancer (LC) by affecting multiple signaling pathways. Network pharmacology identified key targets and pathways, with quercetin showing strong affinity for MAPK3, suggesting a potential therapeutic role.
Area of Science:
- Traditional Chinese Medicine
- Pharmacology
- Computational Biology
Background:
- Liu-Wei-Bu-Qi capsule (LBC) is known to inhibit tumor progression in lung cancer (LC) patients by enhancing physical condition and immunity.
- The precise molecular mechanism underlying LBC's efficacy in treating LC remains largely unelucidated.
Purpose of the Study:
- To elucidate the molecular mechanism of LBC in treating LC using a multi-dimensional network pharmacology approach.
- To analyze the interactions between LBC's chemical components, their targets, and associated signaling pathways at a molecular level.
Main Methods:
- Network pharmacology was employed to identify active ingredients, their targets, and relevant signaling pathways.
- Protein-protein interaction (PPI) network analysis was conducted to identify key regulatory genes.
- Molecular docking simulations were performed to assess the binding affinity of LBC components to target proteins.
Main Results:
- Analysis identified 360 targets related to LBC active ingredients and 908 targets associated with LC.
- The study identified 16 hub genes through PPI network analysis of overlapping targets.
- Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis revealed that LBC targets key signaling pathways including VEGF, Toll-like receptor, prolactin, FoxO, PI3K-Akt, and HIF-1.
- Molecular docking indicated that quercetin exhibits strong binding affinity to MAPK3.
Conclusions:
- The active ingredients in LBC play a significant role in treating LC by modulating multiple signaling pathways.
- These findings provide a molecular basis for understanding LBC's mechanism of action and guide future research into its therapeutic potential for lung cancer.
