基于网络药理学和分子对接技术探析血平片治疗子宫异常出血的作用机制  

Mechanism of action of Xueping Tablet in treatment of abnormal uterine bleeding:A study based on network pharmacology and molecular docking

作　　者：王素芸 周朝忠 龙军 刘小安 郭邦亮 黄平皓 康兴东 WANG Suyun;ZHOU Zhaozhong;LONG Jun;LIU Xiaoan;GUO Bangliang;HUANG Pinghao;KANG Xingdong(Jiangxi Prozin Pharmaceutical Co.,Ltd.,Ji’an 343100,Jiangxi,China;Jiangxi University of Traditional Chinese Medicine,Nanchang 330029,Jiangxi,China)

机构地区：[1]江西普正制药股份有限公司,江西吉安343100 [2]江西中医药大学,江西南昌330029

出　　处：《湖南中医杂志》2024年第11期183-190,共8页Hunan Journal of Traditional Chinese Medicine

基　　金：江西省重点研发计划项目(20212BBG73034)。

摘　　要：目的:利用网络药理学及分子对接技术探究血平片治疗子宫异常出血的潜在作用机制。方法:通过TCSMP、PubChem和SwissTargetPrediction数据库筛选血平片的化学成分和相关靶点,利用OMIM和GeneCards数据库寻找疾病靶点、交集靶点,利用STRING数据库构建蛋白质-蛋白质相互作用(PPI)网络,利用微生信平台进行基因本体(GO)功能、京都基因与基因组百科全书(KEGG)通路富集分析。采用分子对接技术验证核心化学成分和核心靶点的作用。结果:获得35种主要活性成分,470个药物靶点,1837个疾病靶点,182个交集靶点。核心靶点有蛋白激酶B(AKT1)、肿瘤坏死因子(TNF)、转录激活因子(STAT3)、表皮生长因子受体(EGFR)、B淋巴细胞瘤-2基因(BCL2)、胱天蛋白酶(3CASP3)。GO功能主要涉及对氧化应激的反应、肽基酪氨酸磷酸化、膜筏、膜区、蛋白酪氨酸激酶活性、核受体活性等。KEGG通路主要涉及表皮生长因子受体酪氨酸激酶抑制剂的抗药性、前列腺癌、催乳素信号通路等。分子对接结果显示大黄酚与AKT1、TNF、STAT3、EGFR、BCL2、CASP3靶点的结合性好。结论:本研究为血平片治疗子宫异常出血的药物活性成分研究及其作用机制提供了科学依据,并为进一步的药物研发与临床应用提供了参考。Objective:To investigate the potential mechanism of action of Xueping Tablet in the treatment of abnormal uterine bleeding based on network pharmacology and molecular docking.Methods:TCSMP,PubChem,and SwissTargetPrediction databases were used to obtain the chemical components of Xueping Tablet and related targets,and OMIM and GeneCards databases were used to obtain disease targets and intersecting targets.STRING database was used to establish a protein-protein interaction network,and Weishengxin platform was used to perform GO functional enrichment analysis and KEGG pathway enrichment analysis.Molecular docking was used to validate the action of core chemical components and core targets.Results:The above analyses obtained 35 main active com-ponents,470 drug targets,1837 disease targets,and 182 intersecting targets.The core targets included AKT1,TNF,STAT3,EGFR,BCL2,and CASP3.GO functions mainly involved response to oxidative stress,peptide tyrosine phos-phorylation,membrane raft,membrane region,protein tyrosine kinase activity,and nuclear receptor activity,and KEGG pathways mainly included resistance to epidermal growth factor receptor-tyrosine kinase inhibitors,prostate cancer,and the prolactin signaling pathway.Molecular docking showed that chrysophanol had a good binding activity to the targets of AKT1,TNF,STAT3,EGFR,BCL2,and CASP3.Conclusion:This study provides a scientific basis for the active components and mechanism of action of Xueping Tablet in the treatment of abnormal uterine bleeding and a reference for further drug development and clinical application.

关 键 词：子宫异常出血 血平片 作用机制 网络药理学 分子对接技术 

分 类 号：R271.917.4[医药卫生—中西医结合]