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基于网络药理学和分子对接探究四君子汤治疗淋巴瘤的机制

Research on Sijunzi Decoction Therapy for Lymphoma Based on Network Pharmacology and Molecular Docking

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【作者】 钟万福邱秀梁谢瑞祥刘文彬黄茹意杨琳

【Author】 ZHONG Wan-fu;QIU Xiu-liang;XIE Rui-xiang;LIU Wen-bin;HUANG Ru-yi;YANG Lin;School of Pharmacy, Fujian University of Traditional Chinese Medicine;Clinical Oncology School of Fujian Medical University, Fujian Cancer Hospital;

【通讯作者】 杨琳;

【机构】 福建中医药大学药学院福建医科大学肿瘤临床医学院福建省肿瘤医院

【摘要】 目的 利用网络药理学及分子对接方法来探究经典方剂四君子汤抗淋巴瘤的作用机制。方法 通过中药系统药理学数据库与分析平台(TCMSP)筛选四君子汤主要活性成分及其靶向基因,然后通过Venn在线平台与从Gene Cards数据库取得的淋巴瘤相关靶点取交集,求得潜在的互作靶点。在用String数据库以及Cytoscape软件筛选完核心靶点后,通过Metascape数据库作GO生物学功能以及KEGG通路分析。最后,利用Pymol和Autodock软件进行分子对接,来验证其可靠性。结果 经筛选,共得到四君子汤抗淋巴瘤的188个潜在作用靶点以及7个核心靶点。GO及KEGG富集分析显示,这些靶点与癌症通路,铂类相关耐药性等有关。分子对接结果表明,四君子汤可能是通过调控AKT1、TP53、MAPK3、STAT3、MAPK1、RELA、TNF靶点来发挥其药理作用。结论 四君子汤具有潜在的淋巴瘤治疗作用,其作用机制包括抗炎,细胞调控,调节抗癌药物的敏感性和耐药性等。

【Abstract】 OBJECTIVE To explore the machanism of SiJunZi Decoction(SD) on treating lymphoma by using network pharmacology and molecular docking.METHODS The TCMSP was used to obtain the effective constituents of SD and their targets.Then, based on the overlap of targets between SD and lymphoma(from Gene Cards database),a protein-protein interaction(PPI) network was built to screen for hub targets by String database and Cytoscape.On these hub genes, we conducted a GO and KEGG analysis.At last, molecular docking was used to verify correlation between ingredients of SD and hub genes.RESULTS After screening, a total of 117 active ingredients and 188 targets of SD against lymphoma were selected.GO and KEGG enrichment analysis showed that these targets were associated with cancer pathways, platinum-related drug resistance, etc.The molecular docking results showed that hub proteins had a good affinity with the main active ingredient of SD,which may be able to exert its pharmacutical effect by regulating AKT1,TP53,MAPK3,STAT3,MAPK1,RELA,and TNF signaling pathway.CONCLUSION SD has potential therapeutic effects on lymphoma, and its mechanisms include anti-inflammatory, cell regulation, and regulation of anti-cancer drug sensitivity and resistance.

【基金】 福建省自然科学基金项目(2020J011117)
  • 【文献出处】 海峡药学 ,Strait Pharmaceutical Journal , 编辑部邮箱 ,2023年05期
  • 【分类号】R285
  • 【下载频次】36
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