基于网络药理学和分子对接研究罗勒治疗排卵障碍性不孕症的作用机制  

Study on the Mechanism of Basil in the Treatment of Ovulatory Disorder Infertility Based on the Network Pharmacology and Molecular Docking

作　　者：王潇 胡国静 隋新月 刘卉[2] WANG Xiao;HU Guo-jing;SUI Xin-yue;LIU Hui(Shandong University of Traditional Chinese Medicine,Jinan 250014,China;Department of Gynecology,Affiliated Hospital of Shandong University of Traditional Chinese Medicine,Jinan 250014,China)

机构地区：[1]山东中医药大学,山东济南250014 [2]山东中医药大学附属医院妇科,山东济南250014

出　　处：《特产研究》2021年第4期28-33,39,共7页Special Wild Economic Animal and Plant Research

基　　金：山东省中医药管理局项目(2017-071);山东省中医药管理局项目(2019-0135)。

摘　　要：本文研究罗勒治疗排卵障碍性不孕症的有效成分及作用机制,并使用分子对接技术对结果初步验证。借助TCMID、TCMSP数据库和相关文献获取罗勒的化学成分,PubChem、Swiss Target Prediction数据库筛选药物靶点,分别使用OMIM、GeneCards数据库去重后获得疾病靶点,使用Venny 2.1对药物与疾病靶点取交集并绘制韦恩图,运用Cytoscape 3.7.2软件构建"罗勒-有效成分-ODI-靶点"网络图,STRING数据库构建蛋白相互作用(PPI)网络,并筛选出罗勒治疗排卵障碍性不孕症的核心靶点,通过DAVID数据库对交集靶点进行KEGG和GO功能富集分析,最后将有效成分与核心靶点进行分子对接以验证结果的可靠性。结果得到罗勒治疗排卵障碍性不孕症15个有效成分,53个作用靶点。核心靶点涉及ALB、TNF、VEGFA、PTGS2和JUN等。主要通过TNF、雌激素、卵巢类固醇生成、GnRH和PI3k-Akt等信号通路治疗排卵障碍性不孕症。分子对接结果显示罗勒的有效成分与核心靶点具有较为稳定的结合活性。本研究提示罗勒治疗排卵障碍性不孕症通过多个有效成分作用于多个靶点,并参与调控多个信号通路发挥作用。To study the effective components and mechanism of basil in the treatment of ovulatory disorder infertility,and the results were preliminarily verified by molecular docking technology.The chemical compositions of basil were obtained using TCMID and TCMSP databases as well as relevant literature,and PubChem and Swiss Target Prediction databases were used for screening drug targets,OMIM and GeneCards databases were used to get the targets of disease after duplication removal,Venny2.1 was used to intersect the targets of drug and disease and draw Wayne map;The network diagram of"basil-effective components-ODI-targets"was constructed using Cytoscape 3.7.2 software;The STRING database was used to construct protein-protein interaction(PPI)network and screen the core targets of basil for the treatment of ovulatory disorder infertility,KEGG and GO function enrichment analysis of intersection targets were carried out by DAVID database;Finally,the effective components and the core targets were connected by molecules to verify the reliability of the results.Results showed there are 15 effective components and 53 targets of basil in treating ovulatory disorder infertility.The core targets involved ALB,TNF,VEGFA,PTGS2,JUN,etc.The infertility caused by ovulation disorder is mainly treated by TNF,estrogen,ovarian steroid production,GnRH,PI3K-Akt and other signaling pathways.The results of molecular docking showed that the effective components of basil had stable binding activity with the core targets.This study suggests that basil can act on multiple targets through multiple effective components and participate in regulating multiple signal pathways in the treatment of ovulatory disorder infertility.

关 键 词：罗勒 排卵障碍性不孕症 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]