基于网络药理学和分子对接技术的扶正消积煎剂治疗非小细胞肺癌的机制研究

IF 0.5 4区 医学
Xiaolan Deng, Weiheng Cui, Fuling Li, Xiaoliang Chen, Siqin Wang
{"title":"基于网络药理学和分子对接技术的扶正消积煎剂治疗非小细胞肺癌的机制研究","authors":"Xiaolan Deng, Weiheng Cui, Fuling Li, Xiaoliang Chen, Siqin Wang","doi":"10.1166/jbmb.2024.2369","DOIUrl":null,"url":null,"abstract":"With approximately 2 million lung cancer patients and 1.8 million deaths per year, the world ranks among the highest incidence rates in the world. Non-small cell lung cancer (NSCLC) accounts for up to 85% of lung cancer patients and has a poor prognosis. To investigate the mechanism\n of Fuzheng Xiaoji Decoction in the treatment of NSCLC. Fuzheng Xiaoji Decoction, consisting of ten traditional Chinese medicines, was analyzed using the TCMSP database to identify its active ingredients and their corresponding targets. Simultaneously, NSCLC-related targets were obtained from\n GeneCards. The study aimed to predict Fuzheng Xiaoji Decoction’s targets in treating NSCLC and establish a network diagram illustrating the relationship between traditional Chinese medicine, active ingredients, targets, and the disease. The STRING platform was used to construct a PPI\n network, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis and Gene Ontology (GO) function enrichment analysis were performed on the intersecting targets. Based on the interaction network analysis, the core target proteins, represented by the TOP5 nodes with the highest degrees,\n were selected. These core targets were then subjected to molecular docking with the top five key active components of Fuzheng Xiaoji Decoction to construct the docking model. We identified 132 active components in Fuzheng Xiaoji Decoction and picked the TOP 5 proteins from the PPI network\n as the primary active elements in Fuzheng Xiaoji Decoction for NSCLC treatment, including kaempferol, quercetin, ingenin, luteolin, and osterol, involving a total of 209 targets. The top five core targets obtained by PPI network were AKT1, TP53, STAT3, TNF and IL6. A total of 7879 targets\n related to NSCLC were retrieved, and 164 drug-disease intersection targets were identified. GO functional analysis results showed that 164 gene sets were involved in 377 biological processes, mainly involved in 79 processes related to cell composition and 46 molecular function expression processes.\n KEGG enrichment results showed 132 significantly enriched signaling pathways. Molecular docking findings indicated favorable binding interactions between the receptor and ligand, suggesting a strong affinity between the key NSCLC treatment protein and the primary active ingredient in Fuzheng\n Xiaoji Decoction. The potential mechanism of Fuzheng Xiaoji Decoction in NSCLC treatment may involve flavonoids, triterpenoids and other compounds regulate lung cancer-related signaling pathways by acting on AKT1, TP53, STAT3 and other proteins to affect the expression of P53, IL6 and other\n cytokines. This may help regulate immune function and inhibit tumor cell proliferation.","PeriodicalId":15157,"journal":{"name":"Journal of Biobased Materials and Bioenergy","volume":null,"pages":null},"PeriodicalIF":0.5000,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The Mechanism of Fuzheng Xiaoji Decoction in the Treatment of Non-Small Cell Lung Cancer Based on Network Pharmacology and Molecular Docking Technology\",\"authors\":\"Xiaolan Deng, Weiheng Cui, Fuling Li, Xiaoliang Chen, Siqin Wang\",\"doi\":\"10.1166/jbmb.2024.2369\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"With approximately 2 million lung cancer patients and 1.8 million deaths per year, the world ranks among the highest incidence rates in the world. Non-small cell lung cancer (NSCLC) accounts for up to 85% of lung cancer patients and has a poor prognosis. To investigate the mechanism\\n of Fuzheng Xiaoji Decoction in the treatment of NSCLC. Fuzheng Xiaoji Decoction, consisting of ten traditional Chinese medicines, was analyzed using the TCMSP database to identify its active ingredients and their corresponding targets. Simultaneously, NSCLC-related targets were obtained from\\n GeneCards. The study aimed to predict Fuzheng Xiaoji Decoction’s targets in treating NSCLC and establish a network diagram illustrating the relationship between traditional Chinese medicine, active ingredients, targets, and the disease. The STRING platform was used to construct a PPI\\n network, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis and Gene Ontology (GO) function enrichment analysis were performed on the intersecting targets. Based on the interaction network analysis, the core target proteins, represented by the TOP5 nodes with the highest degrees,\\n were selected. These core targets were then subjected to molecular docking with the top five key active components of Fuzheng Xiaoji Decoction to construct the docking model. We identified 132 active components in Fuzheng Xiaoji Decoction and picked the TOP 5 proteins from the PPI network\\n as the primary active elements in Fuzheng Xiaoji Decoction for NSCLC treatment, including kaempferol, quercetin, ingenin, luteolin, and osterol, involving a total of 209 targets. The top five core targets obtained by PPI network were AKT1, TP53, STAT3, TNF and IL6. A total of 7879 targets\\n related to NSCLC were retrieved, and 164 drug-disease intersection targets were identified. GO functional analysis results showed that 164 gene sets were involved in 377 biological processes, mainly involved in 79 processes related to cell composition and 46 molecular function expression processes.\\n KEGG enrichment results showed 132 significantly enriched signaling pathways. Molecular docking findings indicated favorable binding interactions between the receptor and ligand, suggesting a strong affinity between the key NSCLC treatment protein and the primary active ingredient in Fuzheng\\n Xiaoji Decoction. The potential mechanism of Fuzheng Xiaoji Decoction in NSCLC treatment may involve flavonoids, triterpenoids and other compounds regulate lung cancer-related signaling pathways by acting on AKT1, TP53, STAT3 and other proteins to affect the expression of P53, IL6 and other\\n cytokines. This may help regulate immune function and inhibit tumor cell proliferation.\",\"PeriodicalId\":15157,\"journal\":{\"name\":\"Journal of Biobased Materials and Bioenergy\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2024-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Biobased Materials and Bioenergy\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1166/jbmb.2024.2369\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Biobased Materials and Bioenergy","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1166/jbmb.2024.2369","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

摘要

全球每年约有 200 万肺癌患者,180 万人死亡,是世界上发病率最高的国家之一。非小细胞肺癌(NSCLC)占肺癌患者的85%,预后较差。研究扶正小儿汤治疗非小细胞肺癌的机制。研究人员利用 TCMSP 数据库对由十味中药组成的扶正消积汤进行了分析,以确定其有效成分及其相应的靶点。同时,研究人员还从GeneCards中获得了与NSCLC相关的靶点。研究旨在预测扶正消积汤治疗NSCLC的靶点,并建立中药、有效成分、靶点和疾病之间的关系网络图。利用STRING平台构建了PPI网络,并对交叉靶点进行了京都基因组百科全书(KEGG)通路分析和基因本体(GO)功能富集分析。根据相互作用网络分析,选出了以最高度数的 TOP5 节点为代表的核心靶蛋白。然后将这些核心靶标与扶正消渴汤中的前五大关键活性成分进行分子对接,构建对接模型。我们确定了扶正消积汤中的132种活性成分,并从PPI网络中筛选出前5种蛋白质作为扶正消积汤治疗NSCLC的主要活性成分,包括山奈酚、槲皮素、茵陈、木犀草素和牡蛎醇,共涉及209个靶点。通过PPI网络获得的前五大核心靶点分别是AKT1、TP53、STAT3、TNF和IL6。共检索到7879个与NSCLC相关的靶点,发现164个药物-疾病交叉靶点。GO功能分析结果显示,164个基因组参与了377个生物学过程,主要涉及79个与细胞组成相关的过程和46个分子功能表达过程。KEGG 富集结果显示,132 个信号通路明显富集。分子对接结果表明,受体与配体之间存在良好的结合相互作用,表明NSCLC治疗的关键蛋白与扶正消积汤中的主要有效成分之间具有很强的亲和力。扶正消积煎膏治疗 NSCLC 的潜在机制可能涉及黄酮类、三萜类和其他化合物通过作用于 AKT1、TP53、STAT3 和其他蛋白来调节肺癌相关信号通路,从而影响 P53、IL6 和其他细胞因子的表达。这可能有助于调节免疫功能和抑制肿瘤细胞的增殖。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The Mechanism of Fuzheng Xiaoji Decoction in the Treatment of Non-Small Cell Lung Cancer Based on Network Pharmacology and Molecular Docking Technology
With approximately 2 million lung cancer patients and 1.8 million deaths per year, the world ranks among the highest incidence rates in the world. Non-small cell lung cancer (NSCLC) accounts for up to 85% of lung cancer patients and has a poor prognosis. To investigate the mechanism of Fuzheng Xiaoji Decoction in the treatment of NSCLC. Fuzheng Xiaoji Decoction, consisting of ten traditional Chinese medicines, was analyzed using the TCMSP database to identify its active ingredients and their corresponding targets. Simultaneously, NSCLC-related targets were obtained from GeneCards. The study aimed to predict Fuzheng Xiaoji Decoction’s targets in treating NSCLC and establish a network diagram illustrating the relationship between traditional Chinese medicine, active ingredients, targets, and the disease. The STRING platform was used to construct a PPI network, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis and Gene Ontology (GO) function enrichment analysis were performed on the intersecting targets. Based on the interaction network analysis, the core target proteins, represented by the TOP5 nodes with the highest degrees, were selected. These core targets were then subjected to molecular docking with the top five key active components of Fuzheng Xiaoji Decoction to construct the docking model. We identified 132 active components in Fuzheng Xiaoji Decoction and picked the TOP 5 proteins from the PPI network as the primary active elements in Fuzheng Xiaoji Decoction for NSCLC treatment, including kaempferol, quercetin, ingenin, luteolin, and osterol, involving a total of 209 targets. The top five core targets obtained by PPI network were AKT1, TP53, STAT3, TNF and IL6. A total of 7879 targets related to NSCLC were retrieved, and 164 drug-disease intersection targets were identified. GO functional analysis results showed that 164 gene sets were involved in 377 biological processes, mainly involved in 79 processes related to cell composition and 46 molecular function expression processes. KEGG enrichment results showed 132 significantly enriched signaling pathways. Molecular docking findings indicated favorable binding interactions between the receptor and ligand, suggesting a strong affinity between the key NSCLC treatment protein and the primary active ingredient in Fuzheng Xiaoji Decoction. The potential mechanism of Fuzheng Xiaoji Decoction in NSCLC treatment may involve flavonoids, triterpenoids and other compounds regulate lung cancer-related signaling pathways by acting on AKT1, TP53, STAT3 and other proteins to affect the expression of P53, IL6 and other cytokines. This may help regulate immune function and inhibit tumor cell proliferation.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Journal of Biobased Materials and Bioenergy
Journal of Biobased Materials and Bioenergy 工程技术-材料科学:生物材料
自引率
0.00%
发文量
60
审稿时长
6 months
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信