目的 采用網(wǎng)絡(luò)藥理學(xué)和分子對接方法，基于“藥材–成分–靶標(biāo)–通路”關(guān)聯(lián)網(wǎng)絡(luò)，揭示雞骨草治療乙型肝炎的作用機制。方法 采用中藥系統(tǒng)藥理學(xué)數(shù)據(jù)庫及分析平臺（TCMSP）篩選雞骨草中OB≥30%且DL≤0.18的活性成分，補充文獻(xiàn)報道中雞骨草代表性成分，通過Swiss target prediction在線預(yù)測靶標(biāo)，整合GeneCards、DisGeNET數(shù)據(jù)庫中乙型肝炎靶標(biāo)，利用Cytoscape篩選核心靶標(biāo)并進(jìn)行GO和KEGG富集分析，利用分子對接技術(shù)驗證核心靶標(biāo)和作用成分的結(jié)合模式。結(jié)果 雞骨草中21個活性成分作用91個乙型肝炎靶標(biāo)，包括17個核心靶標(biāo)，包括ESR1、MMP9、STAT3、JUN等，核心成分包括相思子堿、相思子皂醇、大豆甾醇、2', 4'-二羥基查爾酮等。GO富集得出928條結(jié)果，其中生物過程808條，細(xì)胞組成41條，分子功能79條。KEGG通路富集得相關(guān)通路118條，提示雞骨草作用于癌癥信號通路、內(nèi)分泌抗性、乙型肝炎信號通路、MAPK等多條信號通路。分子對接結(jié)果顯示核心靶標(biāo)和作用成分可以自由結(jié)合。結(jié)論 雞骨草通過相思子堿、相思子皂醇、大豆甾醇等關(guān)鍵成分干預(yù)了ESR1、MMP9、STAT3及JUN等靶標(biāo)，調(diào)節(jié)了乙型肝炎信號通路、缺氧誘導(dǎo)因子1信號通路及內(nèi)分泌抗性等通路發(fā)揮治療乙型肝炎作用。

Objective In this study, network pharmacology and molecular docking methods were used to reveal the mechanism of the treatment of hepatitis B by Abrus cantoniensis based on the association network of "medicinal material – component – target – pathway".Methods Screen the active components with OB≥30% and DL≤0.18 in Abrus cantoniensis based on the TCMSP, supplement the representative components of Abrus cantoniensis in the literature report, predict the target online through Swiss target prediction, and integrate the hepatitis B target in the GeneCards and DisGenet databases, Cytoscape screens the core target and performs GO and KEGG enrichment analysis, and uses molecular docking technology to verify the binding mode of the core target and the active component.Results There were 91 hepatitis B targets, including 17 core targets, including ESR1, MMP9, STAT3, JUN, and so on. The core ingredients include abrine, abrisapogenol, soyasapogenol, 2', 4'-dihydroxychalcone, etc. 928 results were obtained by GO enrichment, including 808 biological processes, 41 cell composition and 79 molecular functions. KEGG pathway was enriched in 118 related pathways, suggesting that Abrus cantoniensis acts on cancer signaling pathway, endocrine resistance pathway, hepatitis B signaling pathway, MAPK and other signaling pathways. Molecular docking results showed that the core target and the active component could freely combine.Conclusion Through key components such as abrine, abrisapogenol, soyasapogenol and other components interferes with ESR1, MMP9, STAT3 and JUN, and regulates hepatitis B signaling pathway, hypoxia-inducible factor 1 signaling pathway and endocrine resistance pathway to play a therapeutic role in hepatitis B.

R285.5

廣西重點研發(fā)計劃（桂科AB20159029）；廣西科技計劃項目（桂科AD18126013）；科技創(chuàng)新基地建設(shè)項目（桂科ZY21195044）