基于网络药理学和分子对接探讨二仙汤“异病同治”绝经后骨质疏松和焦虑的分子机制  

Exploration on Molecular Mechanism of Erxian Decoction in Treating Postmenopausal Osteoporosis and Anxiety Disorder with Concept of“Treating Different Diseases with Same Method”Based on Network Pharmacology and Molecular Docking

作　　者：王海坤 吴娜[1] 苏丹 WANG Haikun;WU Na;SU Dan(Department of Pharmacy,Bozhou Hospital of Anhui Medical University,Bozhou 236800,China;Health Management Center,The First Affiliated Hospital of USTC,Hefei 230001,China)

机构地区：[1]安徽医科大学附属亳州医院药学部,安徽亳州236800 [2]中国科学技术大学附属第一医院健康管理中心,安徽合肥230001

出　　处：《合成化学》2025年第2期86-94,共9页Chinese Journal of Synthetic Chemistry

基　　金：安徽省临床医学研究转化专项项目(202304295107020095);亳州市人民医院科研项目库项目(by2022039)。

摘　　要：本研究拟探讨二仙汤“异病同治”绝经后骨质疏松(PMOP)和焦虑的潜在分子机制。首先,基于TCMSP平台检索二仙汤化学成分和相应靶点,基于GeneCards等数据库搜集PMOP和焦虑疾病靶点,将疾病靶点与化学成分相应靶点取交集获取二仙汤治疗PMOP和焦虑的交集靶点。然后,基于Cytoscape软件构建“中药-成分-靶点”网络,基于String平台构建交集靶点的蛋白互作网络,基于R软件进行GO功能和KEGG通路富集分析,最后对网络药理学结果进行分子对接验证。本研究共获得二仙汤治疗PMOP和焦虑的交集靶点117个,筛选出木犀草素等5种关键成分,AKT1等8个核心靶点。GO功能富集分析共获得2397个条目,主要涉及氧化应激等因素;KEGG通路富集分析共获得173条通路,包括磷脂酰肌醇-3-激酶/蛋白激酶(PI3K-Akt)等。通过分子对接初步验证了以上结果。本研究揭示了二仙汤关键成分木犀草素等可作用于AKT1等核心靶点,通过调控PI3K-Akt等信号通路,发挥“异病同治”PMOP和焦虑的作用。This study was to explore the potential molecular mechanism of Erxian decoction in treating postmenopausal osteoporosis(PMOP)and anxiety disorder(AD)with concept of“treating different diseases with same method”.First,chemical components and corresponding targets of Erxian decoction were retrieved based on TCMSP platform.Additionally,PMOP and AD disease targets were collected by searching GeneCards and other databases.By calculating the common targets between the disease targets and the corresponding targets of the chemical components,the intersection targets of Erxian decoction for PMOP and AD were obtained.Subsequently,the“traditional Chinese medicine-component-target”network was constructed using Cytoscape software,while the protein interaction network of intersection targets was established using the String platform.GO functional and KEGG pathway enrichment analyses were performed using R software.Finally,molecular docking verification was conducted to validate the results of network pharmacology.A total of 117 intersection targets of Erxian decoction for PMOP and AD were obtained in this study.Through screening,five key components,including luteolin,and eight core targets,such as AKT1,were identified.A total of 2397 entries were enriched in GO function,mainly related to oxidative stress and other related factors.Additionally,a total of 173 KEGG pathways were enriched,including phosphatidylinositol 3-kinase/protein kinase(PI3K-Akt)pathway,among others.The above results were preliminarily verified through molecular docking analysis.This study reveals that key components of Erxian decoction,such as lutelin,can regulate PI3K-Akt and other signaling pathways by acting on core targets such as AKT1,and play a role in treating PMOP and AD with concept of“treating different diseases with same method”.

关 键 词：网络药理学 分子对接 二仙汤 绝经后骨质疏松 焦虑 异病同治 

分 类 号：R285[医药卫生—中药学]