基于网络药理学及分子对接的当归补血汤治疗早发性卵巢功能不全的分子机制研究  

Study on Molecular Mechanism of Danggui Buxue Decoction(当归补血汤)Treating Premature Ovarian Insufficiency Based on Network Pharmacology and Molecular Docking

作　　者：谭雅文 刘建 张思君 杨洪艳 TAN Yawen;LIU Jian;ZHANG Sijun;YANG Hongyan(The Second Clinical Medical College of Guangzhou University of Chinese Medicine,Guangzhou 510405,Guangdong,China;Guangdong Province Hospital of Traditional Chinese Medicine,Guangzhou 510120,Guangdong,China)

机构地区：[1]广州中医药大学第二临床医学院,广东广州510405 [2]广东省中医药,广东广州510120

出　　处：《辽宁中医杂志》2022年第10期163-167,I0002-I0004,共8页Liaoning Journal of Traditional Chinese Medicine

基　　金：国家自然科学基金(82004407,81874481);广东省中医院临床研究专项(1010专项)(YN10101912)。

摘　　要：目的 基于网络药理学及分子对接方法,探讨当归补血汤治疗早发性卵巢功能不全的药理机制。方法 通过TCMSP数据库获取并筛选当归补血汤主要的化学活性成分及对应的靶点;在Genecards、OMIM、DRUGBANK数据库获取早发性卵巢功能不全的疾病靶点;利用string平台进行蛋白质互作分析并构建PPI网络。运用Cytohubba筛选核心靶点并通过Metascape平台对“疾病-药物”交集靶点进行富集分析,采用可视化cytoscape3.8.2软件构件“化合物-靶点-通路”关系网络并进行拓扑学分析,最后使用Autodock Vina进行分子对接验证并可视化。结果 当归补血汤主要的活性成分为槲皮素、山奈酚、7-O-甲基异丁香酚、刺芒柄花素、异鼠李素、豆甾醇等,其中AKT1、TP53、JUN、MAPK1、TNF为核心靶点,其治疗早发性卵巢功能不全的生物学通路主要集中在AGE-RAGE信号通路、PI3K-Akt信号通路、TNF信号通路、MAPK信号通路等通路,分子对接结果显示大部分靶点与成分结合活性较强。结论 初步揭示当归补血汤可能通过多种成分、靶点及多条信号通路对早发性卵巢功能不全发挥协同治疗作用。Objective To investigate the pharmacological mechanism of Danggui Buxue Decoction(当归补血汤)in the treatment of premature ovarian insufficiency based on network pharmacology and molecular docking methods.Methods The main chemical active components and the corresponding targets of Danggui Buxue Decoction were extracted from TCMSP.The disease targets of Premature ovarian insufficiency were obtained in Genecards,OMIM and DRUGBANK databases.The analysis on protein-protein interaction(PPI)and construction of PPI network was carried out by String Platform.Cytohubba was used to screen key targets.Metascape platform was used to enrich and analyze the disease-drug intersection targets and visual cytoscape 3.8.2 software was used to build the compound-target-pathway relationship network and topological analysis.Finally,we used Autodock Vina to verify and visualize the molecular docking.Results The main active components of Danggui Buxue Decoction were quercetin,kaempferol,7-O-methylisoeugenol,formononetin,isorhamnetin and stigmasterol,among which AKT1,TP53,JUN,MAPK1 and TNF were the core targets.The biological pathways for the treatment of premature ovarian insufficiency mainly focused on AGE-RAGE signaling pathway,PI3 K-Akt signaling pathway,TNF signaling pathway and MAPK signaling pathway.Molecular docking results showed that most of the targets and components had strong binding activity.Conclusion It is preliminarily revealed that Danggui Buxue Decoction may exert a synergistic effect on early-onset ovarian insufficiency through multiple components,targets and multiple signal pathways.

关 键 词：当归补血汤 早发性卵巢功能不全 网络药理学 分子对接 

分 类 号：R271[医药卫生—中医妇科学]