Background: In recent years, the incidence and mortality rates of non-small cell lung cancer (NSCLC) have increased significantly. Shan Ci Gu is commonly used as an anticancer drug in traditional Chinese medicine; however, its specific mechanism against NSCLC has not yet been elucidated. Here, the mechanism was clarified through network pharmacology and molecular docking.Methods: The Traditional Chinese Medicine Systems Pharmacology database was searched for the active ingredients of Shan Ci Gu, and the relevant targets in the Swiss Target Prediction database were obtained according to the structure of the active ingredients. GeneCards were searched for NSCLC-related disease targets. We obtained the cross-target using VENNY to obtain the core targets. The core targets were imported into the Search Tool for the Retrieval of Interacting Genes/Proteins database, and Cytoscape software was used to operate a mesh chart. R software was used to analyze the Gene Ontology biological processes (BPs) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment. The core targets and active compounds were molecularly docked through Auto-Dock Vina software to predict the detailed molecular mechanism of Shan Ci Gu for NSCLC treatment. We did a simple survival analysis with hub gene to assess the prognosis of NSCLC patients.Results: Three compounds were screened to obtain 143 target genes and 1,226 targets related to NSCLC, of which 56 genes were related to NSCLC treatment. Shan Ci Gu treatment for NSCLC involved many BPs and acted on main targets including epidermal growth factor receptor (EGFR), ESR1, and SRC through signaling pathways including the endocrine resistance, EGFR tyrosine kinase inhibitor resistance, and ErbB signaling pathways. Shan Ci Gu might be beneficial for treating NSCLC by inhibiting cell proliferation and migration. Molecular docking revealed that the active compounds β-sitosterol, stigmasterol, and 2-methoxy-9,10-dihydrophenanthrene-4,5-diol had good affinity with the core target genes (EGFR, SRC, and ESR1). Core targets included EGFR, SRC, ESR1, ERBB2, MTOR, MCL1, matrix metalloproteinase 2 (MMP2), MMP9, KDR, and JAK2. Key KEGG pathways included endocrine resistance, EGFR tyrosine kinase inhibitor resistance, ErbB signaling, PI3K-Akt signaling, and Rap1 signaling pathways. These core targets and pathways have an inhibitory effect on the proliferation of NSCLC cells.Conclusion: Shan Ci Gu can treat NSCLC through a multi-target, multi-pathway molecular mechanism and effectively improve NSCLC prognosis. This study could serve as a reference for further mechanistic research on wider application of Shan Ci Gu for NSCLC treatment.
Background: To predict the mechanism of Huaijiao Diyu Decoction in the treatment of colorectal cancer. Methods: The active components and related targets of 7 kinds of Chinese medicinal materials were collected from the database of Chinese medicinal materials. CRC related targets are obtained from the Genes card database. cross targets of disease and drug targets were input into the STRING database to construct protein-protein interaction networks.GO enrichment analysis and KEGG enrichment analysis using clusterProfiler packets in the language, Finally, the interaction between core components and core targets is discussed by molecular docking.Result: TCMSP database prompts, There are 34 active compounds mapping 114 targets in Sophora japonica decoction; G enecards database prompts, A total of 858 targets are closely related to CRC, The two data sets map each other to obtain 114 intersection targets. Core components of Sophora flavescens decoction in treating CRC may be quercetin, kaempferol, luteolin, The core therapeutic targets may be PTGS2、PTGS1、HSP90AA1 and AR, CRC related pathways involve multiple molecular functions such as cell proliferation, apoptosis, cell signal transduction, metabolism, endocrine, tumor immunity, transcription and cell metabolism. Molecular docking results show that the binding ability of PTGS1、PTGS2、AR to core components is strong, The Vina value (binding energy) of the interaction between PTGS1 protein and core components is the best, -7.9kcal/mol . Conclusion: This study demonstrates the mechanism of multi-component, multi-target and multi-pathway action in the treatment of CRC, Can provide the idea for clarifying the specific mechanism of Huaijiao Diyu decoction in the treatment of CRC in the future.
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