目的 基于UPLC-Q-Exactive Orbitrap MS/MS技術(shù)鑒定矮陀陀Munronia henryi中的化學(xué)成分，并運(yùn)用網(wǎng)絡(luò)藥理學(xué)分析，結(jié)合分子對(duì)接技術(shù)，深入研究民族藥矮陀陀改善類風(fēng)濕性關(guān)節(jié)炎的潛在靶點(diǎn)與作用機(jī)制。方法 采用UPLC-Q-Exactive Orbitrap MS/MS技術(shù)分析鑒定矮陀陀化學(xué)成分。將化合物結(jié)構(gòu)輸入Swiss數(shù)據(jù)庫(kù)進(jìn)行類藥性篩選和靶點(diǎn)預(yù)測(cè)；使用OMIM、TTD、Gene Cards數(shù)據(jù)庫(kù)檢索類風(fēng)濕性關(guān)節(jié)炎相關(guān)靶點(diǎn)，并對(duì)化合物靶點(diǎn)和疾病靶點(diǎn)進(jìn)行交集處理；應(yīng)用Cytoscape技術(shù)來建立靶點(diǎn)相互作用網(wǎng)絡(luò)；運(yùn)用微生信平臺(tái)對(duì)關(guān)鍵靶點(diǎn)進(jìn)行基因本體（GO）和京都基因和基因百科全書（KEGG）信號(hào)通路分析；采用AutoDockTools 1.5.7軟件對(duì)化合物和核心靶點(diǎn)進(jìn)行分子對(duì)接模擬。結(jié)果 質(zhì)譜分析從矮陀陀二氯甲烷部位鑒定出63個(gè)化合物。其中42個(gè)化合物通過類藥性篩選，有37個(gè)化合物可預(yù)測(cè)到靶點(diǎn)。共篩選出338個(gè)藥物靶點(diǎn)、1 889個(gè)疾病靶點(diǎn)和154個(gè)交集靶點(diǎn)。通過GO分析和KEGG分析可知矮陀陀中的檸檬苦素可能通過多條信號(hào)通路與生物途徑發(fā)揮治療類風(fēng)濕性關(guān)節(jié)炎的作用。分子對(duì)接結(jié)果顯示，矮陀陀中的檸檬苦素可以能夠與類風(fēng)濕性關(guān)節(jié)炎的關(guān)鍵治療靶點(diǎn)穩(wěn)定結(jié)合。結(jié)論 矮陀陀中富含的檸檬苦素成分可能通過多靶點(diǎn)、多通路的方式發(fā)揮抗類風(fēng)濕性關(guān)節(jié)炎作用，為后續(xù)疾病的研究和藥物研發(fā)提供了參考依據(jù)。

Objective Based on UPLC-Q-Exactrap Orbitrap MS/MS technology to identify the chemical components of Munronia henryiHarms, combining network pharmacology and molecular docking technology to study the mechanism of Munronia henryi Harms in treating rheumatoid arthritis. Methods UPLC-Q-Exactive Orbitrap MS/MS technology was used to identify the chemical components of Munroniahenryi Harms. Using the Swiss database to screen and predict targets, obtain disease targets through databases such as Gene Cards, OMIM, TTD. Take the intersection of the two targets, constructing a target interaction network using Cytoscape. Using the Online bioinformatics analysis and visualization cloud platform for GO and KEGG analysis. AutoDockTools 1.5.7 software was used to simulate the molecular docking between the compound and the core target. Results 63 Compounds were derived, 42 compounds were screened, and 37 compounds were predicted to target. 338 drug targets, 1 889 disease targets, and 154 intersection targets were screened out. GO analysis and KEGG analysis indicate that Munronia henryi Harms can exert therapeutic effects on rheumatoid arthritis through multiple biological pathways and pathways. Molecular docking shows that Munronia henryi Harms can stably bind to targets targeting rheumatoid arthritis. Conclusion Munronia henryiHarms can treat rheumatoid arthritis through multiple targets and pathways, providing a reference basis for subsequent disease research and drug development.

285

國(guó)家自然科學(xué)基金資助項(xiàng)目（32400324）;安徽省高等學(xué)?？茖W(xué)研究重點(diǎn)項(xiàng)目（2022AH050489）;安徽省高校學(xué)科（專業(yè)）帶頭人培育項(xiàng)目（DTR2023026）;中藥研究與開發(fā)安徽省重點(diǎn)實(shí)驗(yàn)室開放課題（AKLPDCM202305）