The induced fit docking of anilino quinoline scaffold results in the required hydrogen bonding interactions with amino acid residues in the orthosteric site of 3 Phosphoinositide dependent kinase (PDK1). The rational design of 4-substituted amino quinolines is carried out and eight compounds are synthesized. Four crystal structures are determined and their binding mode with adenosine triphosphate (ATP) site of PDK1 is analyzed. The anticancer activity in A549 cell lines of the test compounds by MTT assay resulted in an inhibitor with IC₅₀ value of 0.96 µM which is less than the pemetrexed, a marketed lung cancer drug.

中文翻译：

---

设计，合成，晶体结构和4-取代喹啉对PDK1靶点的抗癌活性。

苯胺喹啉骨架的诱导拟合对接导致所需的氢键相互作用与3个磷酸肌醇依赖性激酶（PDK1）的正构位点中的氨基酸残基。进行了4-取代氨基喹啉的合理设计，合成了八种化合物。确定了四个晶体结构，并分析了它们与PDK1的三磷酸腺苷（ATP）位点的结合模式。通过MTT测定法对测试化合物在A549细胞系中的抗癌活性产生了IC ₅₀值为0.96 µM的抑制剂，该抑制剂比培美曲塞市售的肺癌药物小。