The anti-proliferative activities of Novel series of 2-(4-fluorophenyl) imidazol-5-ones against MCF-7 breast cancer cell line were explored via in-slico studies which includes Quantitative structure–activity relationship QSAR, molecular docking studies, designing new compounds, and analyzing the pharmacokinetics properties of the designed compounds. From the QSAR analysis, model number one emerged the best as seen from the arithmetic assessments of (R²) = 0.6981, (R²_adj) = 0.6433, (Q²) = 0.5460 and (R²_pred) of 0.5357. Model number one was used in designing new derivative compounds, with higher effectiveness against estrogen positive breast cancer (MCF-7 cell line). The Molecular docking studies between the derivatives and Polo-like kinases (Plk1) receptor proved that the derivatives of 2-(4-fluorophenyl) imidazol-5-ones bind tightly to the receptor, thou ligand 24 and 27 had the highest binding affinities of −8.8 and − 9.1 kcal/mol, which was found to be higher than Doxorubicin with a docking score of −8.0 kcal/mol. These new derivatives of 2-(4-fluorophenyl) imidazol-5-ones shall be excellent inhibitors against (plk1). The pharmacokinetics analysis performed on the new structures revealed that all the structures passed the test and also the Lipinski rule of five, and they could further proceed to pre-clinical tests. They both revealed a revolution in medicine for developing novel anti-breast cancer drugs against MCF-7 cell line.

通过切片研究探索了新型系列 2-(4-氟苯基)咪唑-5-酮对 MCF-7 乳腺癌细胞系的抗增殖活性，其中包括定量构效关系 QSAR、分子对接研究、设计新化合物，并分析所设计化合物的药代动力学特性。根据 QSAR 分析，从 (R ² ) = 0.6981、(R ² _adj ) = 0.6433、(Q ² ) = 0.5460 和 (R ² _pred ) 0.5357 的算术评估可以看出，模型 1 表现最好。第一个模型用于设计新的衍生化合物，对雌激素阳性乳腺癌（MCF-7 细胞系）具有更高的功效。衍生物与Polo样激酶（Plk1）受体的分子对接研究证明，2-（4-氟苯基）咪唑-5-酮衍生物与受体紧密结合，其中配体24和27的结合亲和力最高。 -8.8 和 - 9.1 kcal/mol，被发现高于多柔比星，对接分数为 -8.0 kcal/mol。这些2-(4-氟苯基)咪唑-5-酮的新衍生物将是优异的(plk1)抑制剂。对新结构进行的药代动力学分析表明，所有结构均通过了测试，也符合Lipinski五法则，可以进一步进行临床前测试。他们都揭示了针对 MCF-7 细胞系开发新型抗乳腺癌药物的医学革命。