Combining network pharmacology and molecular docking to explore the pharmacological mechanism of Codonopsis Radix.-Hedysarum Multijugum Maxim.-Atractylodes Macrocephala Koidz. in treating lung cancer.

IF 3.3 2区医学 Q1 INTEGRATIVE & COMPLEMENTARY MEDICINE

BMC Complementary Medicine and Therapies Pub Date : 2025-02-21 DOI:10.1186/s12906-025-04823-z

Bin He, Jun Cui, Zengwang Zhang, Yongjun Zhang

{"title":"Combining network pharmacology and molecular docking to explore the pharmacological mechanism of Codonopsis Radix.-Hedysarum Multijugum Maxim.-Atractylodes Macrocephala Koidz. in treating lung cancer.","authors":"Bin He, Jun Cui, Zengwang Zhang, Yongjun Zhang","doi":"10.1186/s12906-025-04823-z","DOIUrl":null,"url":null,"abstract":"Aim: To explore the potential mechanism of the treatment of lung cancer (LC) with Codonopsis Radix.-Hedysarum Multijugum Maxim.-Atractylodes Macrocephala Koidz. (CHA).Methods: The active ingredients and targets of CHA were obtained from TCMSP and SwissTargetPrediction databases. LC-related genes were obtained from MalaCards, GeneCards and DisGenNET databases. A protein-protein interaction network was constructed using STRING database, and analyzed with Cystoscape software. The core targets of CHA in LC treatment were determined by topological analysis, and functional annotation of these targets was performed via Gene Ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis. The binding ability of the target to the active ingredient was evaluated by molecular docking. CCK-8 assay, Transwell assay, qRT-PCR, Western blot and lung metastasis model in nude mice were used to evaluate the effects of CHA on the viability, migration and invasion of LC cells.Results: 27 active components and 411 common targets of CHA in lung cancer treatment were obtained. The common targets were associated multiple biological processes and pathways including PI3K-AKT pathway. 12-senecioyl-2E,8E,10E-atractylentriol, 14-acetyl-12-senecioyl-2E,8Z,10E-atractylentriol, astrapterocarpan, isoflavanone, (R)-Isomucronulatol were identified as the main bioactive components of CHA, and SRC, HSP90AA1, AKT1, EGFR, ESR1 were identified as core targets of CHA in LC treatment. The bioactive ingredients had good binding ability with the core targets. CHA significantly inhibited the viability, migration and invasion of LC cells, and also suppressed the transcription of core genes, and repressed the activation of PI3K/AKT pathway.Conclusion: For LC, CHA exerts tumor-suppressive effects through various bioactive components, acting on multiple targets and signaling pathways.","PeriodicalId":9128,"journal":{"name":"BMC Complementary Medicine and Therapies","volume":"25 1","pages":"66"},"PeriodicalIF":3.3000,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11846413/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"BMC Complementary Medicine and Therapies","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.1186/s12906-025-04823-z","RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"INTEGRATIVE & COMPLEMENTARY MEDICINE","Score":null,"Total":0}

引用次数: 0

Abstract

Aim: To explore the potential mechanism of the treatment of lung cancer (LC) with Codonopsis Radix.-Hedysarum Multijugum Maxim.-Atractylodes Macrocephala Koidz. (CHA).

Methods: The active ingredients and targets of CHA were obtained from TCMSP and SwissTargetPrediction databases. LC-related genes were obtained from MalaCards, GeneCards and DisGenNET databases. A protein-protein interaction network was constructed using STRING database, and analyzed with Cystoscape software. The core targets of CHA in LC treatment were determined by topological analysis, and functional annotation of these targets was performed via Gene Ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis. The binding ability of the target to the active ingredient was evaluated by molecular docking. CCK-8 assay, Transwell assay, qRT-PCR, Western blot and lung metastasis model in nude mice were used to evaluate the effects of CHA on the viability, migration and invasion of LC cells.

Results: 27 active components and 411 common targets of CHA in lung cancer treatment were obtained. The common targets were associated multiple biological processes and pathways including PI3K-AKT pathway. 12-senecioyl-2E,8E,10E-atractylentriol, 14-acetyl-12-senecioyl-2E,8Z,10E-atractylentriol, astrapterocarpan, isoflavanone, (R)-Isomucronulatol were identified as the main bioactive components of CHA, and SRC, HSP90AA1, AKT1, EGFR, ESR1 were identified as core targets of CHA in LC treatment. The bioactive ingredients had good binding ability with the core targets. CHA significantly inhibited the viability, migration and invasion of LC cells, and also suppressed the transcription of core genes, and repressed the activation of PI3K/AKT pathway.

Conclusion: For LC, CHA exerts tumor-suppressive effects through various bioactive components, acting on multiple targets and signaling pathways.

查看原文本刊更多论文

结合网络药理学与分子对接，探讨党参的药理机制。——hedysarum Multijugum Maxim——苍术治疗肺癌。

目的：探讨党参治疗肺癌的潜在作用机制。——hedysarum Multijugum Maxim——苍术(CHA)。方法：从TCMSP和SwissTargetPrediction数据库中获取CHA的有效成分和靶点。lc相关基因来源于MalaCards、GeneCards和DisGenNET数据库。利用STRING数据库构建蛋白-蛋白相互作用网络，并用Cystoscape软件进行分析。通过拓扑分析确定LC处理中CHA的核心靶点，并通过基因本体（GO）分析和京都基因与基因组百科全书（KEGG）分析对这些靶点进行功能标注。通过分子对接的方法评价了靶点与活性成分的结合能力。采用CCK-8法、Transwell法、qRT-PCR法、Western blot法和裸鼠肺转移模型评价CHA对LC细胞活力、迁移和侵袭的影响。结果：获得了CHA治疗肺癌的27种有效成分和411个共同靶点。常见的靶点与多种生物过程和途径相关，包括PI3K-AKT通路。经鉴定，CHA的主要活性成分为12-四烯基- 2e、8E、10e -四烯基- 2e、14-乙酰基-12-四烯基- 2e、8Z、10e -四烯基-三醇、astrapterocarpan、异黄酮酮、(R)-异环丙醇，而SRC、HSP90AA1、AKT1、EGFR、ESR1是LC处理下CHA的核心作用靶点。活性成分与核心靶点具有良好的结合能力。CHA显著抑制LC细胞的活力、迁移和侵袭，同时抑制核心基因的转录，抑制PI3K/AKT通路的激活。结论：对于LC， CHA通过多种生物活性成分发挥肿瘤抑制作用，作用于多种靶点和信号通路。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊