目的運用網(wǎng)絡(luò)藥理學(xué)和分子對接技術(shù)探討血平片治療月經(jīng)不調(diào)的作用機制。方法 通過中藥系統(tǒng)藥理學(xué)數(shù)據(jù)庫與分析平臺（TCMSP）檢索血平片有效成分的活性靶點，GeneCard和Disgenet數(shù)據(jù)庫檢索與“irregular menstruation”相關(guān)的疾病靶點，篩選出交集靶點并輸入String數(shù)據(jù)庫構(gòu)建蛋白互作網(wǎng)絡(luò)，利用Cypscape數(shù)據(jù)庫分析并篩選出核心靶點，構(gòu)建疾病–通路–靶點–化學(xué)成分網(wǎng)絡(luò)。使用David數(shù)據(jù)庫對交集靶點進(jìn)行基因本體（GO）和京東基因與基因組百科全書（KEGG）通路富集分析。結(jié)果 通過網(wǎng)絡(luò)拓?fù)潢P(guān)系圖篩選出了柚皮素、大黃酚、山柰酚、甲基異茜草素、大黃素和大黃素甲醚6個主要成分與絲蘇氨酸特異性蛋白激酶（Akt1）、腫瘤壞死因子（TNF）、原癌基因酪氨酸蛋白激酶（SRC）、雌激素受體1（ESR1）、表皮生長因子受體（EGFR）和過氧化物酶體增殖物激活受體γ（PPARG）6個核心靶點進(jìn)行分子對接驗證。結(jié)果顯示，血平片活性成分大黃素、甲基異茜草素、山柰酚等與Akt1、TNF、SRC、ESR1、EGFR、PPARG均有較好的結(jié)合活性。結(jié)論 血平片可通過多成分作用多靶點治療月經(jīng)不調(diào)。

Objective To investigate the mechanism of Xueping Tablets in treatment of irregular menstruation based on network pharmacology and molecular docking technique. Methods TCMSP database was used to search the active targets of the active ingredients of Xueping Tablets, GeneCard and Disgenet databases were used to search the disease targets related to “irregular menstruation”, and the intersecting targets were screened and inputted into the String database to construct a protein-pathway-target interactions network. The disease-pathway-target-chemical composition drug network was constructed by analyzing and screening the core targets using Cypscape database. The core targets were analyzed and screened by Cypscape database, and the disease-pathway-target-chemical component drug network was constructed. The intersecting targets were analyzed by David database for gene ontology (GO) function and KEGG pathway enrichment. Results Naringenin, rhubarb phenol, kaempferol, rubiadin, rhodopsin and rhodopsin methyl ether were screened by network topology mapping for their association with serine threonine specific protein kinase (AKT1), tumor necrosis factor (TNF), proto-oncogene tyrosine protein kinase (SRC), estrogen receptor 1 (ESR1), epidermal growth factor receptor (EGFR), peroxisome. The molecular docking validation of the first six core targets of peroxisome proliferator-activated receptor γ (PPARG) showed that rhodopsin, rubiadin, kaempferol and other active ingredients of blood leveling tablets had better binding activities with AKT1, TNF, SRC, ESR1, EGFR and PPARG. Conclusion Xueping Tablets can treat irregular menstruation through multi-component action and multi-target.

R287.2

江西省重點研發(fā)計劃項目（20212BBG73034）