A Mechanism Exploration for the Yi-Fei-San-Jie Formula against Non-Small-Cell Lung Cancer Based on UPLC-MS/MS, Network Pharmacology, and In Silico Verification.
Leihao HuCanfeng HeAier MoXingkai ZhanCaizhi YangWei GuoLingling SunWeiwei SuLi-Zhu LinPublished in: Evidence-based complementary and alternative medicine : eCAM (2023)
Non-small-cell lung cancer (NSCLC) is one of the most prevalent cancers worldwide. A Yi-Fei-San-Jie formula (YFSJF), widely used in NSCLC treatment in south China, has been validated in clinical studies. However, the pharmacological mechanism behind it remains unclear. In this study, 73 compounds were identified using ultraperformance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS), with 58 enrolled in network pharmacology. The protein-protein interaction network, functional enrichment analysis, and compound-target-pathway network were constructed using 74 overlapping targets from 58 drugs and NSCLC. YFSJF has many targets and pathways in the fight against NSCLC. PIK3R1, PIK3CA, and AKT1 were identified as key targets, and the PI3K/AKT pathway was identified as the key pathway. According to the Human Protein Atlas (THPA) database and the Kaplan-Meier Online website, the three key targets had varying expression levels in normal and abnormal tissues and were linked to prognosis. Molecular docking and dynamics simulations verified that hub compounds have a strong affinity with three critical targets. This study revealed multiple compounds, targets, and pathways for YFSJF against NSCLC and suggested that YFSJF might inhibit PIK3R1, PIK3CA, and AKT1 to suppress the PI3K/AKT pathway and play its pharmacological role.
Keyphrases
- liquid chromatography tandem mass spectrometry
- small cell lung cancer
- ms ms
- molecular docking
- simultaneous determination
- protein protein
- advanced non small cell lung cancer
- brain metastases
- small molecule
- cell proliferation
- endothelial cells
- single cell
- poor prognosis
- gene expression
- network analysis
- molecular dynamics simulations
- solid phase extraction
- emergency department
- social media
- binding protein
- human milk
- preterm infants
- protein kinase
- high performance liquid chromatography
- mass spectrometry
- drug induced
- induced pluripotent stem cells
- monte carlo
- amino acid
- ultra high performance liquid chromatography