目的 利用網絡藥理學和分子對接的方法研究西黃丸治療宮頸癌的分子機制。方法 采用計算機檢索TCMSP、BATMAN-TCM數據庫，并篩選西黃丸的有效活性成分及作用靶點。檢索OMIM、GeneCards數據庫，獲得宮頸癌的疾病靶點，合并去重后，與西黃丸獲得的有效成分靶點取交集。運用String數據庫構建蛋白質相互作用（PPI）網絡圖。利用Cytoscape 3.9.1軟件進行可視化，并采用DAVID數據庫對交集基因進行（GO）功能富集分析和京都基因與基因組百科全書（KEGG）通路富集分析。最后運用AutoDock Vina、Pymol軟件進行分子對接驗證。結果 篩選得到西黃丸70個主要活性成分，包括表雄酮、槲皮素、雄甾酮等。與宮頸癌相關的靶點有116個，核心靶點有腫瘤蛋白P53（TP53）、表皮生長因子受體（EGFR）、蛋白激酶B1（Akt1）、白細胞介素（IL）-6、原癌基因（MYC）、轉錄因子AP-1（JUN）、半胱氨酸蛋白酶3（CASP3）、IL-1B、腫瘤壞死因子（TNF）、雌激素受體1（ESR1）、B淋巴細胞2（Bcl-2）、低氧誘導因子-1A（HIF-1A）、基質金屬蛋白酶9（MMP9）、V-Rel網狀內皮增生病毒癌基因同源物A（RELA）等。GO和KEGG分析結果顯示，西黃丸治療宮頸癌的重要通路有IL-17、TNF、磷脂酰肌醇3-激酶（PI3K）/Akt、p53、HIF-1等信號通路。分子對接結果顯示：西黃丸的主要成分與核心靶點有良好的對接效果。結論 西黃丸主要通過調節(jié)IL-17、TNF、PI3K/Akt、p53，HIF-1等信號通路治療宮頸癌。

Objective To explore the mechanism of Xihuang Pills in treatment of cervical cancer through pharmacology network and molecular docking methods. Methods To search the active ingredients and targets of Xihuang Pills by TCMSP and BATMAN-TCM databases. To obtain the disease targets of cervical cancer OMIM and GeneCards databases. After the combination and deduplication, it intersected with the effective ingredient target obtained by Xihuang Pills. The protein interaction (PPI) network map was constructed using String database. Cytoscape 3.9.1 software was used for visualization, and the intersection genes were analyzed using DAVID database for functional enrichment (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment. Finally, AutoDock Vina and Pymol software were used to verify the molecular docking. Results Seventy main active components of Xihuang Pills were screened, including 3beta-hydroxy-5alpha-androstan-17-one, quercetin, androsterone, etc. There are 116 targets associated with cervical cancer, the core targets are TP53, EGFR, Akt1, IL-6, MYC, JUN, CASP3, IL-1B, TNF, ESR1, Bcl-2, HIF-1A, MMP9, RELA, etc. GO and KEGG analysis results showed that the important pathways of Xihuang Pills in treatment of cervical cancer were IL-17, TNF, PI3K/Akt, p53, HIF-1, and other signaling pathways. Conclusion Xihuang Pills mainly treats cervical cancer by regulating IL17, TNF, PI3K/Akt, p53, HIF-1 signaling pathways.

R285

南京中醫(yī)藥大學自然科學基金項目（XZR2021029）