On the basis of remarkable anticancer profile of s‐triazine nucleus, a new series of 2‐methoxy‐4‐(3‐morpholino‐5‐(arylamino)phenoxy)benzaldehyde derivatives 11 a–u was prepared and evaluated for in vitro antiproliferative activity against eight diverse human cancer cell lines (Capan‐1, HCT‐116, LN229, NCI‐H460, DND‐41, HL‐60, K562 and Z138). Compounds 11 o, 11 r and 11 s were the most potent anticancer agents on pancreatic adenocarcinoma (Capan‐1) cell line with IC50 value of 1.4, 5.1 and 5.3 μM, respectively, while compounds 11 f, 11 g, 11 k, 11 l and 11 n displayed selective activity against the pancreatic adenocarcinoma (Capan‐1) cell line with IC50 values of 7.3–11.5 μM. These results indicate that derivative 11 o may serve as a promising lead compound for the ongoing development of novel antiproliferative agents. The docking studies were conducted to predict the interactions of derivative 11 o with putative protein targets in pancreatic adenocarcinoma (Capan‐1) cell line, specifically the prenyl‐binding protein PDEδ. Furthermore, the analysis of the molecular dynamics simulation results demonstrated that complex 11 o promoted a higher stability to the prenyl‐binding protein PDEδ.

中文翻译：

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新型 1,3,5-三嗪衍生物的设计、合成、对接研究和分子动力学模拟作为选择性靶向胰腺腺癌的抗癌药物 (Capan-1)

基于显着的抗癌特性s-三嗪核，制备了一系列新的2-甲氧基-4-(3-吗啉代-5-(芳基氨基)苯氧基)苯甲醛衍生物11 a-u并进行了评估体外对八种不同的人类癌细胞系（Capan-1、HCT-116、LN229、NCI-H460、DND-41、HL-60、K562 和 Z138）具有抗增殖活性。化合物 11o、11r 和 11s 是对具有 IC 的胰腺腺癌细胞 (Capan-1) 细胞系最有效的抗癌药物50IC 值分别为 1.4、5.1 和 5.3 μM，而化合物 11f、11g、11k、11l 和 11n 对胰腺腺癌 (Capan-1) 细胞系显示出选择性活性50值为 7.3–11.5 μM。这些结果表明衍生物11o可以作为新型抗增殖剂持续开发的有前途的先导化合物。对接研究的目的是预测衍生物 11 o 与胰腺腺癌细胞系 (Capan-1) 中推定的蛋白质靶点（特别是异戊二烯基结合蛋白 PDEδ）的相互作用。此外，分子动力学模拟结果分析表明，复合物11 o 促进了异戊二烯基结合蛋白PDEδ的更高稳定性。