三七治疗肺癌作用机制的网络药理学研究与分子对接技术的验证
Network pharmacological study on the mechanism of Panax notoginseng in treating lung cancer and verification of molecular docking technology
林静 1王辉 2吕灵通1
作者信息
- 1. 济南市市中区人民医院药学部,山东济南 250002
- 2. 济南市市中区人民医院中药房,山东济南 250002
- 折叠
摘要
目的 基于网络药理学研究三七治疗肺癌的机制并通过分子对接技术进行验证.方法 利用中药系统药理学数据库与分析平台(TCMSP)查询三七的有效成分及靶点,在DisGeNET数据库查询肺癌靶点.对三七和肺癌的重复靶点进行蛋白质相互作用(PPI)网络分析和富集分析.将三七有效成分及靶点进行分子对接,并进行可视化展示.结果 筛选出三七有效成分8种,包括槲皮素和人参皂苷rh2等,与其相对应的靶点有182个.肺癌相关靶点266个,药物与疾病重复靶点38个.PPI网络分析得出肿瘤蛋白P53(TP53)、雌激素受体 1(ESR1)、蛋白激酶(AKT1)和MYC原癌基因等可能是三七治疗肺癌的核心靶点.三七核心成分均能与上述核心靶点有较好的结合活性.基因本体富集分析和京都基因与基因组百科全书通路富集分析显示,三七通过345个基因本体条目、134条通路发挥肺癌的治疗作用.结论 三七通过多种有效成分、多靶点、多通路发挥肺癌的治疗作用.
Abstract
Objective To study the mechanism of Panax notoginseng in treating lung cancer based on network pharmacology and validate it through molecular docking.Methods The active ingredients and targets of Panax notoginseng were inquired from the pharmacology database and analysis platform of traditional Chinese medicine system(TCMSP),and the targets of lung cancer were inquired from the DisGeNET database.Protein-protein interaction(PPI)network analysis and enrichment analysis were carried out on the intersection of drug action targets and disease targets.The ingredients and targets of Panax notoginseng were molecularly docked and visually displayed.Results Eight active ingredients of Panax notoginseng,including quercetin and ginsenoside rh2,were screened out,and there were 182 corresponding targets.There were 266 lung cancer-related 38 repeated targets of drugs and diseases.PPI network analysis showed that tumor protein P53(TP53),estrogen receptor 1(ESR1),protein kinase(AKT1)and MYC proto-oncogene may be the core targets of Panax notoginseng in treating lung cancer.The core ingredients of Panax notoginseng had good binding activity with the above-mentioned core targets.Gene ontolory enrichment analysis and Kyoto encyclopedia of genes and genomes pathway enrichment analysis showed that Panax notoginseng played a therapeutic role in lung cancer through 345 Gene ontolory terms and 134 pathways.Conclusion Panax notoginseng plays a therapeutic role in lung cancer through multiple active ingredients,multiple targets,and multiple pathways.
关键词
网络药理学/分子对接/三七/肺癌/作用机制Key words
Network pharmacology/Molecular docking/Panax notoginseng/Lung cancer/Mechanism of action引用本文复制引用
基金项目
济南市卫生健康委员会科技计划项目(2023-中-58)
出版年
2024
国家科技期刊平台
NSTL
万方数据