目的 通過網(wǎng)絡(luò)藥理學(xué)和分子對接方法，探討逍遙散治療肝癌并抑郁癥的潛在機(jī)制。方法 通過 TCMSP 數(shù)據(jù)庫，以逍遙散組方中藥中文名稱為檢索詞，設(shè)置口服生物利用度（OB）＞30% 和類藥性（DL）＞0.18 為篩選條件獲取中藥活性成分與靶點(diǎn)，從 GeneCards 數(shù)據(jù)庫中獲取肝癌和抑郁癥疾病相關(guān)靶點(diǎn)，并將疾病靶點(diǎn)與藥物成分靶點(diǎn)相互交集，獲取共同交集靶點(diǎn)后，導(dǎo)入 DAVID 數(shù)據(jù)庫進(jìn)行京都基因與基因組百科全書（KEGG）通路和基因本體（GO）功能的富集分析，并進(jìn)行分子對接驗(yàn)證活性成分與關(guān)鍵靶點(diǎn)的親和力。結(jié)果 獲得逍遙散 161 個活性成分和 238 個靶點(diǎn)，而疾病靶點(diǎn)共計(jì) 11 204個；成分靶點(diǎn)和疾病靶點(diǎn)取交集得共同靶點(diǎn) 69 個；KEGG 通路富集在 AGEs-RAGE、癌癥、HIF-1 等信號通路；分子對接顯示核心成分 3β-乙酰氧基蒼術(shù)酮與白細(xì)胞介素-6（IL-6）、腫瘤壞死因子（TNF）等靶點(diǎn)結(jié)合活性良好。結(jié)論 逍遙散主要通過 3β-乙酰氧基蒼術(shù)酮介導(dǎo) ILIB、TNF、BCL2 等靶標(biāo)，調(diào)節(jié) AGEs-RAGE、癌癥等信號通路，發(fā)揮抗炎、免疫調(diào)控、促進(jìn)細(xì)胞凋亡等作用，從而改善肝癌和抑郁癥的癥狀。

Objective To explore the underlying mechanisms of Xiaoyao Powder in treatment of liver cancer with depression, utilizing the methodologies of network pharmacology and molecular docking. Methods The TCMSP database was used to obtain the effective active components and targets of Chinese herbal medicine by setting oral bioavailability (OB) > 30% and drug like (DL) > 0.18 as the screening conditions. The disease-related targets were obtained from the GeneCards database, and the disease targets and drug targets were intersected to obtain the common intersection targets, which were imported into the DAVID database for KEGG pathway and GO function enrichment analysis. Molecular docking was performed to verify the affinity of active ingredients and key targets. Results A comprehensive analysis yielded a total of 161 therapeutically active components and 661 targets associated with Xiaoyao Powder, with 11 204 disease targets in total. KEGG pathway enrichment was observed in AGE-RAGE signaling pathway, cancer-related targets, and HIF-1, among others. Molecular docking analysis revealed that the core component 3β-acetoxyatractylon exhibited favorable binding affinity towards the identified targets such as interleukin-6 and tumor necrosis factor. Conclusion Xiaoyao Powder primarily exerts its effects through 3β -acetoxyatractylon mediating targets like interleukin-6, tumor necrosis factor, and anti-apoptotic genes, regulating pathways such as AGE-RAGE and cancer. It plays roles in anti-inflammation, immune regulation, and promoting apoptosis, thereby improving the symptoms of liver cancer and depression.

廣西重點(diǎn)研發(fā)計(jì)劃項(xiàng)目（207239651107）；廣西自然科學(xué)基金面上項(xiàng)目（2021GXNSFAA220128）