目的 通過網(wǎng)絡(luò)藥理學(xué)分析和分子對(duì)接技術(shù)來探討桂枝茯苓丸治療子宮肌瘤的分子靶點(diǎn)和機(jī)制。方法 通過TCMSP平臺(tái)篩選桂枝茯苓丸的有效成分及相關(guān)靶點(diǎn)，從GEO數(shù)據(jù)庫(kù)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(luò)，并進(jìn)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(guān)鍵活性成分和靶基因利用AutoDock軟件進(jìn)行分子對(duì)接，選擇最佳結(jié)合靶標(biāo)進(jìn)行分子對(duì)接。結(jié)果 共篩選出92個(gè)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(guān)聯(lián)靶標(biāo)最高的活性成分，獲得交叉基因41個(gè)，其中PTGS2、PGR、NR3C2、GRIA2等為關(guān)聯(lián)活性成分?jǐn)?shù)量最多的靶標(biāo)基因。通過拓?fù)浞治?，發(fā)現(xiàn)30個(gè)強(qiáng)關(guān)聯(lián)蛋白，有11個(gè)靶點(diǎn)為中藥的核心預(yù)測(cè)靶點(diǎn)。細(xì)胞組分（CC）共富集17個(gè)條目，分子功能（MF）共富集32個(gè)條目，生物過程（BP）共富集501個(gè)條目；KEGG通路富集共富集52個(gè)條信號(hào)通路，主要為基因在流體剪切應(yīng)力與動(dòng)脈粥樣硬化、化學(xué)致癌–受體激活、脂質(zhì)與動(dòng)脈粥樣硬化等通路。分子對(duì)接結(jié)果表明，桂枝茯苓丸的關(guān)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(yīng)力與動(dòng)脈粥樣硬化、化學(xué)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