文献类型：期刊文献

中文题名：基于网络药理学与分子对接技术探讨开郁种玉汤治疗不孕症作用机制

英文题名：Exploration on the Mechanism of Kaiyu Zhongyu Decoction in Treatment of Infertility Based on Network Pharmacology and Molecular Docking Technology

作者：包陆军[1];刘晨[1];张小花[1];彭凤娣[1]

第一作者：包陆军

机构：[1]甘肃中医药大学,甘肃兰州730000

第一机构：甘肃中医药大学

年份：2023

卷号：47

期号：2

起止页码：1

中文期刊名：中国中医药图书情报杂志

外文期刊名：Chinese Journal of Library and Information Science for Traditional Chinese Medicine

基金：甘肃省教育科技创新项目(2022A-065);甘肃省高等学校创新基金项目(2021B-171);甘肃省教育科学“十四五”规划(2021)。

语种：中文

中文关键词：开郁种玉汤;不孕症;网络药理学;分子对接技术;作用机制

外文关键词：Kaiyu Zhongyu Decoction;infertility;network pharmacology;molecular docking technology;mechanism

摘要：目的基于网络药理学及分子对接技术探讨开郁种玉汤治疗不孕症的生物信息学基础及分子机制。方法检索中药系统药理学数据库与分析平台(TCMSP)获得开郁种玉汤组方药物的活性成分及靶点蛋白,构建“活性成分-靶点”网络,通过GeneCards数据库获取不孕症相关靶点。将开郁种玉汤与不孕症靶点绘制韦恩图取交集,通过STRING 11.0b数据库建立蛋白质-蛋白质相互作用网络,筛选关键靶点。利用DAVID 6.8数据库对关键靶点进行GO功能和KEGG通路富集分析,将活性成分进行分子对接验证。结果筛选出开郁种玉汤58个活性成分,共对应604个靶点,获得开郁种玉汤治疗不孕症相关靶点150个,开郁种玉汤治疗不孕症的关键成分可能为槲皮素、木犀草素、山柰酚等,关键靶点可能为AKT1、TNF、TP53等;开郁种玉汤可能影响与不孕症相关的RNA聚合酶Ⅱ启动子转录的正调控、炎症反应、蛋白结合、酶结合过程等多条生物过程及分子功能,以及PI3K-Akt信号通路等多条信号通路。分子对接结果显示,活性成分与关键靶点对接良好。结论开郁种玉汤治疗不孕症有多成分、多靶点、多通路的特点,通过抗生殖系统局部炎症、调节氧化应激、改善子宫内膜和卵巢血供等方面发挥治疗作用。
Objective To explore the chemical bioinformatics basis and molecular mechanism of Kaiyu Zhongyu Decoction in treatment of infertility based on network pharmacology and molecular docking technology.Methods Effective components and target proteins in Kaiyu Zhongyu Decoction were retrieved from the TCMSP database,and a compound-target network was constructed.The infertility-related targets were obtained through the GeneCards database.A Venn diagram was drawn to get the intersection of Kaiyu Zhongyu Decoction and the targets of infertility.Protein-protein interaction network was constructed through STRING 11.0b database to screen key targets.The DAVID 6.8 database was used to enrich and analyze GO and KEGG of key targets,and the active components were verified by molecular docking technology.Results Totally 58 active components of Kaiyu Zhongyu Decoction were screened out,corresponding to 604 targets,and 150 targets in the Kaiyu Zhongyu Decoction for the treatment of infertility were obtained.The key components of Kaiyu Zhongyu Decoction in the treatment of infertility may be quercetin,luteolin,kaempferol,etc.,and the key targets may be AKT1,TNF,TP53,etc;Kaiyu Zhongyu Decoction may affect multiple biological processes and molecular function such as positive regulation of transcription of RNA polymeraseⅡpromoter,inflammatory reaction,protein binding,enzyme binding process,and multiple signaling pathways such as PI3K-Akt signaling pathway,which were related to infertility.Molecular docking results showed that the active components were well docked with the key targets.Conclusion Kaiyu Zhongyu Decoction has the characteristics of multi-component,multi-target and multi-pathway in the treatment of infertility.It may play a therapeutic role by resisting local inflammation in the reproductive system,regulating oxidative stress,and improving endometrial and ovarian blood supply.