目的 利用反向分子对接技术和网络药理学分析方法，建立臭椿酮抗肿瘤的“化合物-靶标-通路-疾病”网络，并探究其潜在的作用机制。方法 借助于PharmMapper服务器寻找臭椿酮抗肿瘤的潜在靶蛋白，并通过Kyoto Encyclopedia of Genes and Genomes（KEGG）数据库对获取的靶点进行相关通路分析，进一步利用Cytoscape软件构建臭椿酮的“化合物-靶点-通路-疾病”相互关联网络。结果 数据分析结果表明，臭椿酮对人源靶蛋白的102个潜在活性靶点、17条KEGG通路的作用与肿瘤相关。臭椿酮抗肿瘤作用于MAP2K1、PI3KR1、EGFR、GRB2、MDM2、MET等靶蛋白，其中有18、14和11个靶蛋白基因分别富集在肿瘤通路、蛋白多糖肿瘤通路、前列腺癌通路中，有6个靶蛋白基因分别富集在胶质瘤、黑色素瘤、子宫内膜癌、非小细胞肺癌通路中，主要通过细胞因子和细胞因子受体相互作用、磷脂酰肌醇3-激酶-蛋白激酶B信号通路、过氧化物酶体增殖物激活受体信号通路等起到抗肿瘤的作用。结论 臭椿酮有望作为治疗前列腺癌、非小细胞肺癌、胶质瘤、黑色素瘤等多种肿瘤的一个新的潜在药物，该研究为臭椿酮治疗肿瘤的靶标研究、药理活性与临床应用研究提供了理论支撑。

Objective A "Compound-Target-Pathway-Disease" network of the anticancer effect of ailanthone was built through reverse molecular docking and network pharmacological technology to explore the underlying mechanism. Methods Ailanthone was submitted to PharmMapper and Kyoto Encyclopedia of Genes and Genomes (KEGG) bioinformatics software to predict the target proteins and related pathways respectively. The network of "Compound-Target-Pathway-Disease" was constructed and analyzed by using Cytoscape software. Results Data analysis showed that there were 102 potential targets of ailanthone for human target proteins, and 17 pathways are associated with tumors. Ailanthone played an anticancer role by acting MAP2K1, PI3KR1, EGFR, GRB2, MDM2, MET and other target genes, respectively. Among them, 18, 14, and 11 target genes were respectively enriched in pathways in cancer, proteoglycans cancer and prostate cancer pathway, and six target protein genes were enriched separately in the glioma, melanoma, endometrial cancer and non-small cell lung cancer pathways through regulating signaling pathways such as Cytokine-cytokine receptor interaction, PI3K-Akt signaling pathway, and PPAR signaling pathway. Conclusion Research suggests that ailanthone can be considered as a promising new potential drug for the treatment of some cancers such as prostate cancer, non-small cell lung cancer, glioma and melanoma, which also provides theoretical support for the research on the target of ailanthone in the treatment of cancer, pharmacological activity and clinical application.

国家自然科学基金资助项目（81703331）；河南省科技厅科技攻关项目（172102310430）；郑州大学第一附属医院博士团队基金项目（ZDYBSTDJJ-2015）