关键词: 芫花, 原发性痛经, 网络药理学, 分子对接, 物质基础

Abstract: 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.

Key words: Genkwa Flos, primary dysmenorrhea, network pharmacology, molecular docking, material basis