Breast cancer is one of the most common tumors, and its treatment still leaves room for improvement. Topoisomerase II alpha is a potential target for the treatment of human diseases such as breast cancer. In this article, we attempted to discover a novel anticancer drug. We have used the topoisomerase II alpha protein-Homo sapiens (Human) to hierarchically screen the Maybridge database. Based on their docking score, the top hit compounds have been assayed for inhibition in a topoisomerase II pBR322 DNA relaxation assay in vitro. Candidate compound 6 (CP6) was found to have the best inhibitory effect for topoisomerase II among the 20 tested compounds. In addition, CP6 had potent cytotoxicity against eight tested tumor cell lines. At the same time, CP6 was shown to have potential anti-multidrug resistance capabilities. This study identifies CP6, which can contribute to the development of new topoisomerase II inhibitors as anticancer agents.

中文翻译：

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通过虚拟筛选、分子对接和生物测定鉴定新型拓扑异构酶 II α 抑制剂

乳腺癌是最常见的肿瘤之一，其治疗仍有改进的空间。拓扑异构酶 II α 是治疗乳腺癌等人类疾病的潜在靶点。在这篇文章中，我们试图发现一种新的抗癌药物。我们使用拓扑异构酶 II α 蛋白-智人（人类）对 Maybridge 数据库进行分级筛选。基于它们的对接分数，已在体外拓扑异构酶 II pBR322 DNA 弛豫试验中分析了热门化合物的抑制作用。候选化合物6在 20 种受试化合物中，发现 (CP6) 对拓扑异构酶 II 的抑制效果最好。此外，CP6 对八种经过测试的肿瘤细胞系具有强大的细胞毒性。同时，CP6被证明具有潜在的抗多药耐药能力。这项研究确定了 CP6，它有助于开发新的拓扑异构酶 II 抑制剂作为抗癌剂。