BACKGROUND Breast cancer (BC) is the second-leading cause of cancer-related fatalities in women after lung cancer worldwide. The development of BC is significantly influenced by estrogen receptors (ERs). The problem with current cancer treatments is selectivity, target specificity, cytotoxicity, and developing resistance. Thiazole scaffolds are gaining popularity in drug discovery due to their broad range of biological activity. It has the extraordinary capacity to control a variety of cellular pathways, and its potential for selective anticancer activity can be explored. OBJECTIVE Synthesis and in-silico studies of 4-Phenyl thiazol-2-amine derivatives as anti-breast cancer agents and molecular docking was used to assess the compounds' capacity to bind ER-α protein target. METHODS In this study, 4-Phenylthiazol-2-amine derivatives (3a-j) have been synthesized, and using Schrodinger software, molecular docking and ADME studies of the compounds were conducted. RESULTS Most of the synthesized compounds have shown dock scores ranging from -6.658 to - 8.911 kcal/mol, which is better than the standard drug tamoxifen (-6.821 kcal/mol). According to molecular docking, all compounds fit in the protein's active site and have the same hydrophobic pocket as the standard drug tamoxifen. Further, all of the compounds' ADME properties are below acceptable limits. CONCLUSION Compound 3e showed the best docking score of -8.911. All compounds' ADME properties are within acceptable limits, and their p/o coefficients fall within a range, suggesting they will all have sufficient absorption at the site of action. These compounds can be evaluated invitro and in-vivo in the future.

中文翻译：

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4-苯基噻唑-2-胺衍生物的合成和计算机模拟研究作为假定的抗乳腺癌药物。

背景乳腺癌（BC）是全世界女性癌症相关死亡的第二大原因，仅次于肺癌。BC 的发展受雌激素受体 (ER) 的显着影响。当前癌症治疗的问题在于选择性、靶标特异性、细胞毒性和耐药性。噻唑支架由于其广泛的生物活性而在药物发现中越来越受欢迎。它具有控制多种细胞途径的非凡能力，并且其选择性抗癌活性的潜力值得探索。目的 4-苯基噻唑-2-胺衍生物作为抗乳腺癌药物的合成和计算机模拟研究以及分子对接用于评估化合物结合 ER-α 蛋白靶标的能力。方法本研究合成了4-苯基噻唑-2-胺衍生物(3a-j)，并利用Schrodinger软件对化合物进行了分子对接和ADME研究。结果大多数合成化合物的码头分数范围为-6.658至-8.911 kcal/mol，优于标准药物他莫昔芬（-6.821 kcal/mol）。根据分子对接，所有化合物都适合蛋白质的活性位点，并具有与标准药物他莫昔芬相同的疏水性口袋。此外，所有化合物的 ADME 性质均低于可接受的限度。结论 化合物 3e 显示出最佳对接得分 -8.911。所有化合物的 ADME 特性都在可接受的限度内，并且它们的 p/o 系数落在一定范围内，表明它们在作用部位都具有足够的吸收。未来可以对这些化合物进行体外和体内评估。