Xiao Yang, Guo Qiang, Li Yichen, Ma Mengcong, Sun Yu, Gu Qing, Xiao Yunfeng
School of Anesthesiology, Xuzhou Medical University, Xuzhou, China.
Department of Clinical Laboratory, Anhui Children's Hospital, Hefei, China.
Curr Comput Aided Drug Des. 2025;21(4):559-571. doi: 10.2174/0115734099281860231221084102.
To a certain extent, traditional Chinese medicine (TCM)-based anesthesia has replaced opiate administration in recent years. Preliminary drug screening has revealed that scopolamine may affect breast cancer (BC) metastasis by an unknown mechanism.
Network pharmacology, bioinformatics, and protein-protein interaction (PPI) topological analysis were implemented to identify the core genes linking scopolamine and BC. The core genes were then subjected to gene expression profiling interactive analysis (GEPIA). The top ten pathways were detected by gene ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses. The impact of immune infiltration on the core gene difference and survival analyses was then determined. Molecular docking was then performed on the core genes and the main active components.
, and were the key genes in the interaction between scopolamine and BC cells. The KEGG enrichment analysis disclosed that the top ten pathways significantly associated with the scopolamine response in BC included "protein glycosylation," "phosphoinositide 3-kinase (PI3K)-Akt signaling," "mitogen- activated protein kinase (MAPK) signaling" and others. The , and especially the expression levels were correlated with survival in patients with BC. Immune infiltration also influenced the survival outcome. Molecular docking demonstrated that scopolamine bound and formed stable complexes with the protein products of all five aforementioned genes.
Scopolamine has multiple targets regulating BC cell function and may increase the risk of metastasis during treatment. Therefore, it should be preoperatively administered with caution to patients with BC.
近年来，基于中医的麻醉在一定程度上已取代了阿片类药物的使用。初步药物筛选显示，东莨菪碱可能通过未知机制影响乳腺癌（BC）转移。
运用网络药理学、生物信息学和蛋白质-蛋白质相互作用（PPI）拓扑分析来识别连接东莨菪碱和BC的核心基因。然后对核心基因进行基因表达谱交互分析（GEPIA）。通过基因本体（GO）富集分析和京都基因与基因组百科全书（KEGG）通路分析检测前十大通路。接着确定免疫浸润对核心基因差异和生存分析的影响。随后对核心基因和主要活性成分进行分子对接。
[此处原文缺失具体结果内容]是东莨菪碱与BC细胞相互作用中的关键基因。KEGG富集分析表明，与BC中东莨菪碱反应显著相关的前十大通路包括“蛋白质糖基化”“磷脂酰肌醇3-激酶（PI3K）-Akt信号传导”“丝裂原活化蛋白激酶（MAPK）信号传导”等。[此处原文缺失具体基因内容]，尤其是[此处原文缺失具体基因内容]的表达水平与BC患者的生存相关。免疫浸润也影响生存结果。分子对接表明，东莨菪碱与上述所有五个基因的蛋白质产物结合并形成稳定复合物。
东莨菪碱有多个调节BC细胞功能的靶点，可能会增加治疗期间转移的风险。因此，对于BC患者术前应谨慎使用。
