目的 運用UPLC-Q-TOF-MS/MS技術分析鑒定三妹木（Lespedeza formosa）的化學成分，結合網(wǎng)絡藥理學、分子對接及實驗驗證預測三妹木抗炎作用的質量標志物（Q-Marker），并測定其含量。方法 運用UPLC-Q-TOF-MS/MS技術對三妹木的化學成分進行分析；采用網(wǎng)絡藥理學搜集與抗炎作用相關的作用靶點；建立“中藥活性成分-活性靶點-通路”網(wǎng)絡圖，最終選取活性強度前5的化合物作為配體與篩選后的疾病靶點基因進行分子對接；利用脂多糖（LPS）誘導RAW264.7細胞，構建體外炎癥模型，采用Griess法檢測細胞上清液中一氧化氮（NO）的分泌量；采用HPLC法對其中木犀草素、槲皮素、山柰酚進行含量測定。結果 在瑤藥三妹木提取物中共鑒定出70種化學成分；富集分析得到與抗炎相關作用的54個潛在作用靶點，交集作用靶點得到京都基因與基因組百科全書（KEGG）通路152條（P＜0.01）；分子對接驗證成分芹菜素、木犀草素、山柰酚、香葉木素、槲皮素與靶點蛋白結合活性良好。Griess法顯示，與對照組比較，LPS組NO釋放量顯著升高（P＜0.05），與LPS組相比，各給藥組NO釋放量均顯著降低（P＜0.05）。含量測定結果顯示，木犀草素、槲皮素、山柰酚質量分數(shù)分別為0.085～0.095、0.285～0.293、0.111～0.116 mg·g^-1。結論 對瑤藥三妹木化學成分進行了較全面地研究，初步預測了三妹木發(fā)揮抗炎作用的質量標志物，為三妹木物質基礎及關鍵質量屬性研究提供依據(jù)。

Objective To analyze the chemical composition of the Yao medicine Lespedeza formosa by UPLC-Q-TOF-MS/MS, and to analyze the quality markers of the Yao medicine L. formosa for its anti-inflammatory effect by combining network pharmacology and molecular docking technology and its content was determined. Methods The chemical composition of the Yao medicine L. formosa was analyzed by UPLC-Q-TOF-MS/MS, and the network pharmacology was used to collect the targets related to anti-inflammatory effects, to establish the network diagram of "active ingredient-active target-pathway in traditional Chinese medicine", and the top five compounds were selected as the ligands to be molecularly docked with the screened disease target genes. The top five active compounds were selected as ligands to be molecularly docked with the screened disease target genes, and RAW264.7 cells were induced by LPS to construct an in vitro inflammation model, and the nitric oxide (NO) secretion in the cell supernatant was detected by the Griess method. Determination of the content of the components by HPLC method. Results A total of 70 chemical components were identified in the extract of the Yao medicine L. formosa; Enrichment analysis yielded 54 potential targets of action related to anti-inflammatory effects, and 152 KEGG pathways were obtained by intersecting the targets of action (P < 0.05); Molecular docking verified that the components apigenin, luteolin, kaempferol, diosmetin, and quercetin had good binding activity to the target proteins. The Griess method showed that the amount of NO release from the LPS group compared to the control group was significant (P < 0.05), and NO release was significant in all dosing groups compared to the LPS group (P < 0.05). The results of content determination showed that the contents of luteolin, quercetin, kaempferol were 0.085-0.095, 0.285-0.293 and 0.111-0.116 mg·g^-1, respectively. Conclusion A more comprehensive study on the chemical composition of the Yao medicine L. formosa was carried out, and the quality markers of L. formosa exerting anti-inflammatory effects were preliminarily predicted to provide a basis for the study on the material basis and key quality attributes of L. formosa.

R285.5

廣西科技基地和人才專項（桂科AD21238031）；廣西重點研發(fā)計劃項目（桂科AB21196016）、廣西壯瑤藥重點實驗室（桂科基字［2014］32號）；壯瑤藥協(xié)同創(chuàng)新中心（桂教科研［2013］20號）；廣西中醫(yī)藥大學2023年研究生創(chuàng)新項目（YCSY2023012）