目的 運用網(wǎng)絡(luò)藥理學(xué)聯(lián)合分子對接方法探討溫膽湯治療冠心病合并抑郁的作用機制。方法 通過TCMSP與TCMIP數(shù)據(jù)庫獲取溫膽湯的活性成分及其作用靶點，以UniProt數(shù)據(jù)庫將靶點規(guī)范化命名。通過GeneCards、Disgenet數(shù)據(jù)庫獲取冠心病與抑郁相關(guān)疾病靶點并取二者交集，取溫膽湯與冠心病合并抑郁的交集靶點并進行基因本體論（GO）功能分析和京都基因和基因組百科全書（KEGG）通路富集分析，利用AutoDock軟件將主要的活性成分與核心靶點進行分子對接驗證。結(jié)果 網(wǎng)絡(luò)藥理學(xué)分析顯示溫膽湯中43個有效成分與49個靶點與冠心病合并抑郁關(guān)聯(lián)密切，與炎癥反應(yīng)、免疫反應(yīng)、細胞凋亡、胰島素抵抗、NO的生物合成、平滑肌細胞增殖調(diào)控、DNA結(jié)合轉(zhuǎn)錄因子的調(diào)控、細胞外間隙、類固醇結(jié)合等生物學(xué)過程密切相關(guān)，作用涉及HIF-1、腫瘤通路、雌激素信號通路、TNF信號通路、T細胞受體通路等，分子對接結(jié)果顯示成分與靶點結(jié)合較好的是黃芩苷-ALB與黃芩苷-TNF。結(jié)論 溫膽湯作為一種臨床常用方劑可以通過多靶點、多通路、多機制對冠心病合并抑郁進行干預(yù)。

Objective To investigate the mechanism of Wendan Decoction in treatment of coronary heart disease combined with depression. Methods The active ingredients of Wendan Decoction and their action targets were acquired by TCMSP and TCMIP database, and the targets were named by normalizing with UniProt database. Disease targets associated with depression were accessed through GeneCards Disgenet databases. The intersection targets of Wendan Decoction and coronary heart disease combined with depression were taken and subjected to gene ontology (GO) function and KEGG pathway enrichment analysis, and finally, the main active ingredients were validated by molecular docking with core targets using autodock software. Results Network pharmacology analysis revealed that 43 active ingredients and 49 targets in Wendan Decoction were closely associated with the disease, and biological processes, such as inflammatory response, immune response, apoptosis, insulin resistance, biosynthesis of NO, regulation of smooth muscle cell proliferation, regulation of DNA binding transcription factor, extracellular space, steroid binding, involved HIF-1, tumor pathway Estrogen signaling pathway, TNF signaling pathway, T cell receptor pathway, etc. The better molecular docking results were obtained between baicalein-ALB and baicalein-TNF. Conclusion As a kind of formula commonly used in clinic, Wendan Decoction can intervene on coronary heart disease combined with depression through multi-target, multi pathway, and multi mechanism.

R285.5

國家自然科學(xué)基金資助項目（82160887）