在胰腺癌中，胰腺的健康细胞开始失控增殖。根据我们的传统知识，许多植物含有多种新型生物活性化合物，对胰腺癌等疾病的治疗具有药理应用。通过高分辨质谱分析分析了东方佳木果（Trema orientalis L.）水果提取物的甲醇分数（MFETO）。在这项计算机模拟研究中，通过ADMET分析筛选出了MFETO中已确定类黄酮的药代动力学和物理化学性质。槲皮素和儿茶素符合Lipinski规则，并在Protox II中显示无毒性。这些化合物的靶点来自SwissTarget预测和TCMSP，而胰腺癌的靶点则来自GeneCards和DisGeNET数据库。通用基因的蛋白质相互作用（PPI）网络通过STRING生成，然后导出到Cytoscape以获得前五个中心基因（AKT1、SRC、EGFR、TNF和CASP3）。利用分子对接分析化合物与中心基因之间的相互作用，利用Biovia discovery studio visualizer可视化它们之间的高结合亲和力。我们的研究表明，与胰腺癌相关的五个中心基因在肿瘤生长诱导、侵袭和迁移中起着重要作用。槲皮素通过清除ROS通过抑制ERK1/2、EGFR相关SRC和AKT通路有效地抑制细胞迁移，而儿茶素通过诱导恶性细胞凋亡和在G1和G2/M阶段引起细胞周期阻滞从而抑制TNFα诱导的激活。含有槲皮素和儿茶素的MFETO可以用于未来制剂治疗胰腺癌。©2023. 作者授权独家许可Springer Science+Business Media，LLC，Springer Nature的一部分。

In pancreatic cancer, healthy cells in the pancreas begin to malfunction and proliferate out of control. According to our conventional knowledge, many plants contain several novel bioactive compounds, having pharmaceutical applications for the treatment of disease like pancreatic cancer. The methanolic fraction of fruit extract of Trema orientalis L. (MFETO) was analysed through HRMS. In this in silico study, pharmacokinetic and physicochemical properties of the identified flavonoids from MFETO were screened out by ADMET analysis. Kaempferol and catechin followed Lipinski rules and showed no toxicity in Protox II. Targets of these compounds were taken from SwissTarget prediction and TCMSP whilst targets for pancreatic cancer were taken from GeneCards and DisGeNET databases. The protein-protein interaction (PPI) network of common genes was generated through STRING and then exported to the Cytoscape to get top 5 hub genes (AKT1, SRC, EGFR, TNF, and CASP3). The interaction between compounds and hub genes was analysed using molecular docking, and high binding affinity between them can be visualised by Biovia discovery studio visualizer. Our study shows that, five hub genes related to pancreatic cancer play an important role in tumour growth induction, invasion and migration. Kaempferol effectively check cell migration by inhibiting ERK1/2, EGFR-related SRC, and AKT pathways by scavenging ROS whilst catechin inhibited TNFα-induced activation and cell cycle arrest at G1 and G2/M phases by induction of apoptosis of malignant cells. Kaempferol and catechin containing MFETO can be used for formulation of potent drugs for pancreatic cancer treatment in future.© 2023. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.