Investigating the therapeutic mechanism of glaucocalyxin A in non-small cell lung cancer through integrated network pharmacology, metabolomics, molecular docking, and molecular dynamics simulations
文献类型： 外文期刊
作者： Wang, Jiayi 1 ; Sun, Wenjing 1 ; Chen, Xueyi 1 ; Li, Yuxin 1 ; Zhang, Shufei 1 ; Jin, Yiran 2 ; Tian, Xi 3 ; Du, Yingfeng 1 ;
作者机构： 1.Hebei Med Univ, Sch Pharm, Dept Pharmaceut Anal, 361 East Zhongshan Rd, Shijiazhuang 050017, Hebei, Peoples R China
2.Hebei Med Univ, Hosp 2, Shijiazhuang 050000, Hebei, Peoples R China
3.Hebei Acad Agr & Forestry Sci, Inst Cash Crops, Shijiazhuang 050051, Hebei, Peoples R China
关键词： Glaucocalyxin A; Non-small cell lung cancer; Network pharmacology; Cellular metabolomics
期刊名称：BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS （ 影响因子：2.2； 五年影响因子：2.5 ）
ISSN： 0006-291X
年卷期： 2025 年 778 卷
页码：
收录情况： SCI
摘要： Isodon japonicus var: glaucocalyx has demonstrated significant antitumor effects, although the underlying mechanisms remain unclear. Through the integration of network pharmacology and cellular metabolomics, this study investigated the mechanism by which its primary active component, glaucocalyxin A (GLA), inhibits nonsmall cell lung cancer (NSCLC). The research identified alpha-linolenic acid metabolism as a key pathway through which GLA exerts its therapeutic effects on NSCLC, and pinpointed critical targets, including PTGS2, PLA2G15, and EGFR. Molecular docking results revealed that GLA exhibits strong binding affinity to these core targets, suggesting a high potential for interaction. Molecular dynamics simulations further confirmed that the GLA complexes display favorable stability. These findings provide a theoretical foundation for elucidating the mechanisms of traditional Chinese medicine and its practical applications.
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