山西医科大学学报2025，Vol.56Issue(9)：983-990,8.DOI:10.13753/j.issn.1007-6611.2025.09.001
基于网络药理学、分子对接和孟德尔随机化探究重楼皂苷Ⅰ的抗胃癌机制
Mechanism of Polyphyllin Ⅰ in treating gastric cancer based on network pharmacology,molecular docking and Mendelian randomization
摘要
Abstract
Objective To explore the target and molecular mechanism of Polyphyllin Ⅰ,the active ingredient of traditional Chinese medicine,in the treatment of GC,and provide theoretical basis for its clinical application.Methods Based on network pharmaco-logy,the common targets of Polyphyllin Ⅰ and GC were screened,the PPI network was constructed,and the core targets were screened.The relevant pathway mechanism was revealed by GO and KEGG enrichment analysis.Molecular docking was used to verify the binding activity of the core target and Polyphyllin Ⅰ.Two-sample MR analysis was employed to analyze the causal association be-tween the target genes and GC.Results A total of 41 intersection targets of Polyphyllin Ⅰ-GC were screened,10 core targets including ESR1,HSP90AA1,NFκB1,MTOR,HDAC1,CDK4,HDAC2,AR,PIK3R1,and TLR4 were identified by PPI network analysis.GO and KEGG analysis showed that the 10 core targets were mainly involved in PI3K-Akt signaling pathway,inflammatory response and cell cycle regulation.Molecular docking showed that the binding energy of Polyphyllin Ⅰ to 10 core targets was lower than-5 kcal/mol,and the binding was stable.MR analysis confirmed a significant causal association between TLR4 and GC(PIVW=0.043,OR=1.138).Conclusion Polyphyllin Ⅰ may inhibit the activity of PI3K-Akt pathway by targeting TLR4,NF-κB1 and other genes,thus achieving the therapeutic effect on gastric cancer.关键词
重楼皂苷Ⅰ/胃癌/网络药理学/分子对接/孟德尔随机化/TLR4/NF-κBKey words
Polyphyllin Ⅰ/gastric cancer/network pharmacology/molecular docking/Mendelian randomization/TLR4/NF-κB分类
医药卫生引用本文复制引用
褚天璐,任雯沁,杨培培,徐媛媛,滕钰浩,舒鹏..基于网络药理学、分子对接和孟德尔随机化探究重楼皂苷Ⅰ的抗胃癌机制[J].山西医科大学学报,2025,56(9):983-990,8.基金项目
国家自然科学基金项目(82374539) （82374539）
江苏省中医药科技发展计划重点项目(ZD202214) （ZD202214）
江苏省中医药领军人才培养对象项目(SLJ0327) （SLJ0327）
南京中医药大学胃癌临床专病研究院项目(LCZBYJYZZ2024-001) （LCZBYJYZZ2024-001）
