The structural modification and molecular docking-based screening approaches on thiazole-based isoindolinediones were imposed to find the novel 2-(4-phenylthiazol-2-yl) isoindoline-1,3-dione derivatives. The best fit compounds (6a-n) were synthesized and evaluated their antiproliferative activities on the prostate cancer cell lines (PC-3 & LNCaP). Among them, the compound, 6m exhibited good activity, particularly on LNCaP (IC₅₀ = 5.96 ± 1.6 μM), moderately active against PC-3 cell lines as compared to bicalutamide. The compound, 6m decreased the androgen-mediated transcription of ARE-mRNA in PSA, TMPRSS2, c-myc and cyclin D1 than R-bicalutamide. The compounds, 6e and 6f were reconfirmed through single crystal XRD analysis. The ADME profiling of the test compounds was evaluated to find the drug-likeness and pharmacokinetic parameters. These findings may provide vital information for the development of anti-prostate cancer agents.

进行了基于噻唑基异吲哚二酮的结构修饰和基于分子对接的筛选方法，以发现新型的2-（4-苯基噻唑-2-基）异吲哚啉-1,3-二酮衍生物。合成最合适的化合物（6a-n）并评估其对前列腺癌细胞系（PC-3和LNCaP）的抗增殖活性。其中，该化合物6m表现出良好的活性，尤其是对LNCaP（IC ₅₀  = 5.96±1.6μM），与比卡鲁胺相比对PC-3细胞系具有中等活性。与R-比卡鲁胺相比，化合物6m减少了雄激素介导的PSA，TMPRSS2，c-myc和cyclin D1中ARE-mRNA的转录。化合物6e和6f通过单晶XRD分析再次确认。评估测试化合物的ADME分析，以发现药物相似性和药代动力学参数。这些发现可能为抗前列腺癌药物的开发提供重要信息。