目的 基于網(wǎng)絡(luò)藥理學(xué)和分子對接研究覆盆子作用于絕經(jīng)后骨質(zhì)疏松的成分、靶點(diǎn)及作用機(jī)制。方法 利用TCMSP、GeneCards、OMIM、TTD、DisGeNET等數(shù)據(jù)庫并查詢文獻(xiàn)報(bào)道資料收集覆盆子的活性成分及靶點(diǎn)、疾病靶點(diǎn)，采用String數(shù)據(jù)庫和Cytoscape軟件對活性成分–靶點(diǎn)和絕經(jīng)后骨質(zhì)疏松靶點(diǎn)的蛋白相互作用（PPI）網(wǎng)絡(luò)進(jìn)行構(gòu)建，通過R Studio軟件進(jìn)行基因本體論（GO）和京都基因與基因組百科全書（KEGG）通路的富集分析，對預(yù)測結(jié)果進(jìn)行分子對接驗(yàn)證。結(jié)果 共篩選出覆盆子有效成分16個，其中包括β-谷甾醇、熊果酸、覆盆子素A、谷甾醇、覆盆子素B、鞣花酸、齊墩果酸等為覆盆子作用于絕經(jīng)后骨質(zhì)疏松的核心成分，篩選出白蛋白（ALB）、酪氨酸蛋白激酶（SRC）、半胱氨酸天冬氨酸蛋白酶-3（CASP3）、基質(zhì)金屬蛋白酶9（MMP-9）、雌激素受體α（ESR1）、Harvey肉瘤病毒癌基因同源物（HRAS）、過氧化物酶體增殖物激活受體γ（PPARG）、有絲分裂原活化蛋白激酶1（MAPK1）、絲裂原活化蛋白激酶14（MAPK14）等核心靶點(diǎn)，并富集得到多條GO功能和KEGG通路，如化學(xué)致癌–受體激活、磷脂酰肌醇3-激酶（PI3K）–蛋白激酶B（Akt）信號通路、脂質(zhì)與動脈粥樣硬化、絲裂原活化蛋白激酶（MAPK）信號通路、癌癥中的蛋白多糖等，且分子對接結(jié)果良好。結(jié)論 覆盆子可能通過多個成分、多個靶點(diǎn)、多條信號通路發(fā)揮治療絕經(jīng)后骨質(zhì)疏松的作用。

Objective To study the components, targets, and mechanism of Rubi Fructus in treatment of postmenopausal osteoporosis by network pharmacology and molecular docking. Methods Active components, component targets, and disease targets of Rubi Fructus were collected by using TCMSP, GeneCards, OMIM, TTD, and DisGeNET databases and seeking the literature data. The drug active components-target network and the interaction network of postmenopausal osteoporosis targets were constructed using String database and Cytoscape software. The enrichment analysis of GO and KEGG pathways was performed using the CludterProfiler package in R Studio software. Finally, the prediction results were verified by molecular docking. Results A total of 16 active components of Rubi Fructus were screened, including β-sitosterol, ursolic acid, rubusin A, sitosterol, rubusin B, ellagic acid, and oleanolic acid, which were the core components of Rubi Fructus in treatment of postmenopausal osteoporosis. Core targets such as ALB, SRC, CASP3, MMP-9, ESR1, HRAS, PPARG, MAPK1, and MAPK14 were screened. Several GO functions and KEGG pathways were enriched, such as chemical carcinogenic-receptor activation, PI3K-Akt signaling pathway, lipids and atherosclerosis, MAPK signaling pathway, proteoglycan in cancer, etc., and the molecular docking results were good. Conclusion Rubi Fructus can treat postmenopausal osteoporosis through multiple components, multiple targets and multiple signaling pathways.

十堰市太和醫(yī)院科研項(xiàng)目（2016JJXM013）