目的 通過網(wǎng)絡藥理學分析和分子對接技術來探討桂枝茯苓丸治療子宮肌瘤的分子靶點和機制。方法 通過TCMSP平臺篩選桂枝茯苓丸的有效成分及相關靶點，從GEO數(shù)據(jù)庫中獲得子宮肌瘤疾病差異基因，并通過Perl軟件獲取差異基因；交叉基因經(jīng)過構(gòu)建蛋白質(zhì)相互作用（PPI）網(wǎng)絡，并進行基因本體（GO）和京都基因和基因組百科全書（KEGG）富集分析；將篩選出的關鍵活性成分和靶基因利用AutoDock軟件進行分子對接，選擇最佳結(jié)合靶標進行分子對接。結(jié)果 共篩選出92個活性化合物，其中活性成分槲皮素、山柰酚、黃芩苷、豆甾醇、β谷甾醇被確定為關聯(lián)靶標最高的活性成分，獲得交叉基因41個，其中PTGS2、PGR、NR3C2、GRIA2等為關聯(lián)活性成分數(shù)量最多的靶標基因。通過拓撲分析，發(fā)現(xiàn)30個強關聯(lián)蛋白，有11個靶點為中藥的核心預測靶點。細胞組分（CC）共富集17個條目，分子功能（MF）共富集32個條目，生物過程（BP）共富集501個條目；KEGG通路富集共富集52個條信號通路，主要為基因在流體剪切應力與動脈粥樣硬化、化學致癌–受體激活、脂質(zhì)與動脈粥樣硬化等通路。分子對接結(jié)果表明，桂枝茯苓丸的關鍵成分具有與目的基因E2F1、MMP9、BAX、FOS結(jié)合的良好潛力。結(jié)論 桂枝茯苓丸可能通過調(diào)控類固醇激素，流體剪切應力與動脈粥樣硬化、化學致癌–受體激活通路等途徑發(fā)揮作用。

Objective To explore the molecular target and mechanism of Guizhi Fuling Pills in treatment of hysteromyoma through network pharmacological analysis and molecular docking technology. Methods The active components and related targets of Guizhi Fuling Pills were screened by TCMSP platform, and the differential genes of uterine fibroids were obtained from GEO database, and the differential genes were obtained by Perl software. Protein interaction (PPI) network was constructed, and analyzed by Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis. The key active components and target genes were screened out for molecular docking using AutoDock software, and the best binding target was selected for molecular docking. Results A total of 92 active compounds of Guizhi Fuling Pills were screened, including quercetin, kaempferol, baicalin, stigmasterol β-sitosterol was identified as the highest active component of the associated target, and 41 cross genes were obtained, among which PTGS2, PGR, NR3C2, and GRIA2 were the target genes with the largest number of associated active components. Through topological analysis, it was found that 30 strongly associated proteins and 11 targets were the core prediction targets of traditional Chinese medicine. 17 entries were enriched in CC, 32 entries in MF, and 501 entries in BP. KEGG pathway enriches a total of 52 signal pathways, including genes are particularly enriched in fluid shear stress and atherosclerosis, chemical carcinogen receptor activation, lipid and atherosclerosis. The results of molecular docking showed that the key components of Guizhi Fuling Pills had good potential to combine with target genes E2F1, MMP9, Bax, and FOS. Conclusion Guizhi Fuling Pills may play a role by regulating steroid hormones, fluid shear stress and atherosclerosis, chemical carcinogen receptor activation pathway.

R285.5