Discussion on Potential Mechanism of Yiqi Yangyin Prescription in Treating Non- Small Cell Lung Cancer Based on UPLC-Q-TOF-MS Combined with Network Pharma⁃ cology and Molecular Docking Techniques
Abstract:Objective:To explore the potential mechanism of Yiqi Yangyin Prescription in treating nonsmall cell lung cancer (NSCLC) based on Ultra-high performance liquid chromatography with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) combined with network pharmacology and molecular docking techniques. Methods: UPLC-Q-TOF-MS was used for mass spectrum data collection on Yiqi Yangyin Prescription, and for analysis of the effective chemical active ingredients and the corresponding targets. NSCLC related targets were selected through TTD, Gene-Cards, DrugBank and other databases. By means of Venn diagram,drug targets and disease targets were intersected to obtain potential targets for the intervention of Yiqi Yangyin Prescription in NSCLC. The protein-protein interaction (PPI) network was constructed via STRING database, and the core target network map was obtained by Cytoscape 3.9.1 software. By using Metascape database,GO gene ontology and KEGG gene encyclopedia enrichment function were analyzed for core targets. AutoDock Tools was used to verify the molecular docking between active ingredients and core targets. Results: A total of 45 active ingredients, 794 drug ingredient target genes and 5 951 disease target genes were obtained,and 484 intersection target genes were obtained after the intersection of the two. The network analysis showed that the key active ingredients of Yiqi Yangyin Prescription in intervening NSCLC included isovitexin, quinic acid, vermin isoflavone, ononin, gallic acid, etc. Five Hub target genes were obtained, including neuroblastoma RAS viral oncogene homolog (NRAS), v-Ha-ras Harvey mouse sarcoma viral oncogene homolog (HRAS), phosphoinositol 3 kinase regulatory subunit 1 (PIK3R1), phosphatidylinositol-3-kinase α (PIK3CA), and growth factor receptor-binding protein 2 (GRB2). GO analysis and KEGG enrichment analysis showed that the main pathways of the intervention of Yiqi Yangyin Prescription in NSCLC included PI3K-Akt signaling pathway,MAPK signaling pathway,Ras signaling pathway,Rap1 signaling pathway,etc. The results of molecular docking showed that there was good binding between the active ingredients and the core targets. Conclusion: Yiqi Yangyin Prescription has the potential mechanism of multi-ingredient, multi-target and multi-pathway on NSCLC, which can provide a certain theoretical basis and reference for subsequent studies.