基于网络药理学与分子对接探讨川楝子治疗痛经的作用机制

目的:通过对含川楝子的处方分析,基于网络药理学与分子对接的方法探讨川楝子治疗痛经的作用机制.方法:收集上海浦东新区光明中医医院2015年11月1日 至2020年10月31日含川楝子的处方,采用中药系统药理学数据库与分析平台(traditional Chinese medicine systems pharmacolog...

Study on the Mechanism of Chuanlianzi in the Treatment of Dysmenorrhea Based on Network Pharmacology and Molecular Docking

Objective:To explore the mechanism of Chuanlianzi(Fructus Toosendan)in the treatment of dysmenorrhea by analyzing the formulas containing Chuanlianzi based on the method of network pharmacology and molecular docking.Methods:The formulas containing Chuanlianzi used in Guangming Hospital of Traditional Chinese Medicine of Pudong New Area of Shanghai from November 1,2015 to October 31,2020 were collected,and traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP),Pharmapper,GeneCards,STRING and other databases and Cytoscape 3.8 software were used to conduct network analysis of the active components,targets,protein-protein interaction(PPI),and to screen and visually analyze GO function and KEGG pathway of Chuanlianzi.PDB database and PyMOL,Auto Dock 1.5.6 and other softwares were used to verify the molecular binding between core components and core targets.Results:A total of 1700 formulas containing Chuanlianzi were collected.And 14 active components and 20 direct targets for the treatment of dysmenorrhea were searched and screened.The active component-target network contained 34 nodes and 131 edges,and the direct target PPI network contained 20 nodes and 59 edges.Among them,toosendanin,melianone,N-triacontanol and azadirachtin D were the core components,and ESR1 was the core target.KEGG analysis showed that Chuanlianzi treatment of dysmenorrhea was related to endocrine resistance,estrogen and other signal pathways.Molecular docking suggested that the binding activity of melidione to ESR1 was the best.Conclusion:Melianone in Chuanlianzi may regulate ESR1 and participate in endocrine resistance and estrogen and other signaling pathways to treat dysmenorrhea.