Breast cancer is the most widely recognized intrusive disease in women and the second leading cause of cancer death worldwide. Thiohydantoins possess wide and interesting pharmacological properties such as antitumor agents, anticonvulsants, antidepressants, antiviral, antithrombotic activities, etc. 3-phenyl-2-thioxoimidazolidin-4-one derivatives were synthesized and thoroughly characterized by FT-IR, ¹H NMR, ¹³C NMR spectroscopic techniques. The structures of the compounds (5a-c) were further confirmed by single-crystal XRD analysis. Molecular docking studies were utilized to foresee the binding interactions of 3-phenyl-2-thioxoimidazolidin-4-one derivatives with the Estrogen Receptor (3ERT) and evaluated their ADME properties for finding the lead compound. Receptor-ligand docking studies were executed using Schrödinger software. Computational studies such as Density Functional Theory and Hirshfeld surface analysis were used to identify the electronic states and molecular parameters of the compounds (5a-c). Further, in vitro and in vivo anticancer activities of these compounds will be evaluated in future.

乳腺癌是女性中最广为人知的侵入性疾病，也是全球癌症死亡的第二大原因。硫代乙内酰脲具有广泛而有趣的药理特性，如抗肿瘤药、抗惊厥药、抗抑郁药、抗病毒、抗血栓形成活性等。合成了 3-苯基-2-硫代咪唑啉-4-酮衍生物，并通过 FT-IR、¹ H NMR、¹³ C NMR光谱技术。化合物的结构（5a-c) 通过单晶 XRD 分析进一步证实。分子对接研究被用来预测 3-phenyl-2-thioxoimidazolidin-4-one 衍生物与雌激素受体 (3ERT) 的结合相互作用，并评估它们的 ADME 特性以寻找先导化合物。受体-配体对接研究使用薛定谔软件进行。诸如密度泛函理论和 Hirshfeld 表面分析之类的计算研究被用来识别化合物的电子状态和分子参数 ( 5a-c )。此外，这些化合物的体外和体内抗癌活性将在未来进行评估。