[1]李本发,陈婉怡,杨林秀,等.基于网络药理学和分子对接探究猫爪草治疗HER2阳性乳腺癌的作用机制[J].医学信息,2025,38(22):45-51.[doi:10.3969/j.issn.1006-1959.2025.22.007]
　LI Benfa,CHEN Wanyi,YANG Linxiu,et al.Mechanism of Catclaw Buttercup Root in the Treatment of HER2-positive Breast Cancer Basedon Network Pharmacology and Molecular Docking[J].Journal of Medical Information,2025,38(22):45-51.[doi:10.3969/j.issn.1006-1959.2025.22.007]
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基于网络药理学和分子对接探究猫爪草治疗HER2阳性乳腺癌的作用机制()

医学信息[ISSN:1006-1959/CN:61-1278/R]

卷:
38卷
期数:
2025年22期
页码:
45-51
栏目:
中医药信息学
出版日期:
2025-11-15

文章信息/Info

Title:
Mechanism of Catclaw Buttercup Root in the Treatment of HER2-positive Breast Cancer Basedon Network Pharmacology and Molecular Docking
文章编号:
1006-1959（2025）22-0045-07
作者:
李本发1; 陈婉怡2; 杨林秀1; 黄 敏2
1.云南省中医医院外科，云南 昆明 650032；2.云南中医药大学第一临床医学院，云南 昆明 650500
Author(s):
LI Benfa1;  CHEN Wanyi2;  YANG Linxiu1;  HUANG Min2
1.Department of Surgery, Yunnan Hospital of Traditional Chinese Medicine, Kunming 650032, Yunnan, China;2.The First Clinical Medical College, Yunnan University of Traditional Chinese Medicine, Kunming 650500, Yunnan, China
关键词:
猫爪草; HER2阳性乳腺癌; 网络药理学; 分子对接; 代谢; 免疫; 肿瘤
Keywords:
Catclaw buttercup root;  HER2-positive breast cancer;  Network pharmacology;  Molecular docking;  Metabolism;  Immunity;  Tumor
分类号:
R737.9
DOI:
10.3969/j.issn.1006-1959.2025.22.007
文献标志码:
A
摘要:
目的 运用网络药理学方法和分子对接技术探讨猫爪草治疗人表皮生长因子受体2（HER2）阳性乳腺癌的潜在作用机制。方法 通过TCMSP检索，筛选猫爪草的活性成分，再通过SwissTargetPrediction获取成分对应的靶点。使用Cytoscape 3.10.0软件构建“药物-成分-靶点”网络，分析获取猫爪草的主要活性成分。通过GeneCards、OMIM以及disgenet数据库获取HER2阳性乳腺癌的相关靶点。将猫爪草和HER2阳性乳腺癌的交集靶点导入STRING数据库中进行蛋白互作（PPI）网络分析，筛选网络hub靶点；同时使用微生信平台对交集靶点进行GO功能及KEGG通路富集分析。运用PyRx、yMOL软件对hub靶点和主要成分进行分子对接。结果 共筛选得到猫爪草90个活性成分，其中邻苯二甲酸正丁异辛酯、亚油酸乙酯、谷甾醇乙酸酯、7-O-甲基圣草酚、维太菊苷等是主要活性成分，成分对应的359个靶点中有92个靶点与疾病相关靶点相交，其中CCND1、MDM2、EGFR、HSP90AA1、HSP90AB1、SRC、BCL2、TNF、ESR1、HIF1A等是hub靶点。潜在作用靶点主要富集在免疫系统、内分泌系统、细胞过程、肿瘤代谢等相关信号通路。结论 猫爪草可能通过邻苯二甲酸正丁异辛酯、亚油酸乙酯、谷甾醇乙酸酯、7-O-甲基圣草酚、维太菊苷等多种活性成分，对HER2阳性乳腺癌相关的疾病信号通路（包括肿瘤、内分泌疾病、免疫性疾病等）以及代谢、细胞过程等生物学通路进行调节，发挥抗肿瘤作用。
Abstract:
Objective To explore the potential mechanism of catclaw buttercup root in the treatment of human epidermal growth factor receptor 2 (HER2)-positive breast cancer by network pharmacology and molecular docking. Methods Through TCMSP retrieval, the active ingredients of catclaw buttercup root were screened, and then the corresponding targets of the ingredients were obtained by SwissTargetPrediction. Cytoscape 3.10.0 software was used to construct a ＂drug-component-target＂ network to analyze and obtain the main active components of catclaw buttercup root. The related targets of HER2 positive breast cancer were obtained through GeneCards, OMIM and disgenet databases. The intersection targets of catclaw buttercup root and HER2-positive breast cancer were imported into the STRING database for protein-protein interactions (PPI) network analysis to screen network hub targets. At the same time, the GO function and KEGG pathway enrichment analysis of the intersection targets were performed using the micro-bioinformatics platform. PyRx and yMOL software were used for molecular docking of hub targets and main components. Results A total of 90 active components were screened from catclaw buttercup root, among which Truflex OBP, Mandenol, Sitosteryl acetate, 7-O-Methyl eriodictyol and vittadinosid-qt were the main active components. Among the 359 targets corresponding to the components, 92 targets intersected with disease-related targets, among which CCND1, MDM2, EGFR, HSP90AA1, HSP90AB1, SRC, BCL2, TNF, ESR1, HIF1A were hub targets. The potential targets are mainly enriched in immune system, endocrine system, cell process, tumor metabolism and other related signaling pathways. Conclusion Catclaw buttercup root may play an anti-tumor role by regulating HER2-positive breast cancer-related disease signaling pathways (including tumors, endocrine diseases, immune diseases, etc.) and biological pathways such as metabolism and cellular processes through various active ingredients (Truflex OBP, Mandenol, Sitosteryl acetate, 7-O-Methyl eriodictyol and vittadinosid-qt).

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更新日期/Last Update: 1900-01-01