基于网络药理学和分子对接探讨中药芫花治疗原发性痛经的作用机制OA
Mechanism of Traditional Chinese Medicine Genkwa Flos for Treatment of Primary Dysmenorrhea Based on Network Pharmacology and Molecular Docking
通过网络药理学和分子对接技术预测芫花治疗原发性痛经的功效物质基础及其潜在的作用机制.基于 TCMSP数据库预测获得芫花的活性成分和作用靶点,同时借助DisGeNET等数据库获得与原发性痛经相关的靶点,基于获得的芫花与原发性痛经的交集靶点,使用STRING数据库构建交集靶点蛋白互作网络,并采用Cytoscape3.7.2 构建芫花-活性成分-靶点-原发性痛经网络.采用DAVID数据库进行基因本体论(GO)及京都基因与基因组百科全书(KEGG)通路富集分析,利用Autodock tools 将核心靶点与对应的活性成分进行分子对接.结果表明,中药芫花治疗原发性痛经的核心活性成分为芫花素、柚皮素、7-羟基-6-甲氧基-3,7'-双香豆素、龙胆山酮酚、羟基芫花素、山奈酚、木犀草素、谷甾醇、羟光刺苞菊内酯;关键靶点包括ESR1、PTGS1、PTGS2、GSTM1、CYP1A1、OPRM1、NTRK2 和NR1H2;涉及的生物学过程主要与老化、一氧化氮生物合成过程的正向调节、细胞质和 ATP 酶结合等有关;KEGG 通路主要富集在癌症的发病途径、化学致癌作用-受体激活、化学致癌作用-DNA 加合物等.此外,分子对接显示核心活性成分芫花素与关键靶点蛋白之间的对接能量值均小于-7.0 kcal·mol-1,具有强烈的结合活性,能形成稳定的结构构象.运用网络药理学和分子对接方法从"中药-成分-靶点-疾病"的思路初步探究芫花治疗原发性痛经的活性物质基础,为深入研究该类成分治疗痛经的作用机制奠定基础.
The effective material basis and potential mechanism of Genkwa Flos in treating primary dysmenorrhea by network pharmacology and molecular docking techniques were studied.Based on the TCMSP database,the active substances and targets of Genkwa Flos were predicted,and the targets related to primary dysmenorrhea were obtained with the help of DisGeNET and other databases.Based on the intersection targets of Genkwa Flos and primary dysmenorrhea,the intersection target protein interaction network was constructed using the STRING database,and the"Genkwa Flos-active substances-target-primary dysmenorrhea"network was constructed using Cytoscape3.7.2.Gene ontology(GO)and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis were performed using the DAVID database,and molecular docking of the core targets and corresponding active ingredients was performed using Autodock tools.Results showed that the core active substances of Genkwa Flos for treating primary dysmenorrhea are Genkwanin,(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one,7-hydroxy-6-methoxy-3,7'-dicoumarin,Gentiacaulein,Hydroxygenkwanin,kaempferol,luteolin,sitosterol,9-hydroxyglabratolide;key targets include ESR1,PTGS1,PTGS2,GSTM1,CYP1A1,OPRM1,NTRK2 and NR1H2;the associated biological processes are mainly related to aging,positive regulation of nitric oxide biosynthetic process,cytoplasm and ATPase binding;thepathway of KEGG are mainly enriched in the pathogenesis of cancer,chemical carcinogenesis-receptor activation,and chemical carcinogenesis-DNA adducts.In addition,molecular docking shows that the docking energy values between the core active ingredient Genkwanin and the key target proteins are all less than-7.0 kcal·mol-1,which have strong binding activity and can form stable structural conformations.This study used network pharmacology and molecular docking methods to preliminarily explore the active material basis of Genkwa Flos for treating primary dysmenorrhea from the perspective of"Chinese medicine-ingredient-target-disease",laying a foundation for further studying the mechanism of action of this kind of ingredients for treating dysmenorrhea.
李思蒙;田荣;殷明婧;谷巍
南京中医药大学,江苏 南京 210023
药学
芫花原发性痛经网络药理学分子对接物质基础
Genkwa Flosprimary dysmenorrheanetwork pharmacologymolecular dockingmaterial basis
《亚热带植物科学》 2024 (001)
31-39 / 9
江苏省妇幼健康研究会委托研究课题(JSFY202106)
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