目的 應(yīng)用網(wǎng)絡(luò)藥理學(xué)和分子對(duì)接技術(shù)探究烏藥湯“異病同治”原發(fā)性痛經(jīng)和盆腔炎的潛在作用機(jī)制。方法 基于TCMSP、TCMID、BATMA-TCM、HERB數(shù)據(jù)庫(kù)篩選烏藥湯化學(xué)成分及相關(guān)作用靶點(diǎn)；利用GeneCards及OMIM等數(shù)據(jù)庫(kù)檢索原發(fā)性痛經(jīng)及盆腔炎的相關(guān)靶點(diǎn)；取藥物和疾病的交集核心靶點(diǎn)，使用David在線數(shù)據(jù)庫(kù)進(jìn)行基因本體（GO）和京都基因和基因組百科全書（KEGG）通路分析，最后使用AutoDoc對(duì)關(guān)鍵成分和靶點(diǎn)進(jìn)行分子對(duì)接驗(yàn)證。結(jié)果 烏藥湯“異病同治”原發(fā)性痛經(jīng)和盆腔炎靶點(diǎn)285個(gè)，核心靶點(diǎn)52個(gè)，包括環(huán)加氧酶2（PTGS2）、雌激素受體1（ESR1）、糖原合酶激酶3Β（GSK3B）、白細(xì)胞介素（IL）-6、過(guò)氧化物酶體增生激活受體γ（PPARG）、IL-10等；核心活性成分包括去甲異波爾定、α-香附酮、槲皮素、阿魏酸等。烏藥湯主要通過(guò)調(diào)控晚期糖基化終末產(chǎn)物（AGEs）-糖基化終末產(chǎn)物受體（RAGE）、低氧誘導(dǎo)因子1（HIF-1）、Th17等多條信號(hào)通路發(fā)揮對(duì)原發(fā)性痛經(jīng)和盆腔炎的同治作用，且核心成分與靶點(diǎn)分子對(duì)接顯示出良好的結(jié)合活性。結(jié)論 烏藥湯具有多成分、多靶點(diǎn)、多通路協(xié)同作用的特點(diǎn)，通過(guò)調(diào)節(jié)炎癥反應(yīng)等發(fā)揮對(duì)原發(fā)性痛經(jīng)和盆腔炎的“同治”作用。

Objective To explore the potential mechanisms of Wuyao Decoction in treatment of primary dysmenorrhea and pelvic inflammatory disease through network pharmacology and molecular docking techniques. Methods To screen the chemical components and related action targets of Wuyao Decoction based on the TCMSP, TCMID, BATMA-TCM, and HERB databases, and retrieve the relevant targets of primary dysmenorrhea and pelvic inflammatory disease by using databases such as GeneCards and OMIM. Take the intersection core targets of drugs and diseases, conduct gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses using the David online database, and finally use AutoDoc to verify the molecular docking of key components and targets. Results Wuyao Decoction has 285 targets for “treating different diseases with the same method” in primary dysmenorrhea and pelvic inflammatory disease, with 52 core targets, including PTGS2, ESR1, GSK3B, IL-6, PPARG, and IL-10, the core active components include norboldine, α-cyperone, quercetin, and ferulic acid. Wuyao Decoction mainly exerts its “same treatment for different diseases” effects on primary dysmenorrhea and pelvic inflammatory disease by regulating multiple signaling pathways such as AGEs-RAGE, HIF-1, and Th17, and the molecular docking between core components and targets shows good binding activity. Conclusion Wuyao Decoction features multi-component, multi-target, and multi-pathway synergistic effect, exerting its “same treatment” effects on primary dysmenorrhea and pelvic inflammatory disease by modulating inflammatory responses.

R285;R984

河北省自然科學(xué)基金資助項(xiàng)目（H2022423335）