Department of Health Informatics, College of Public Health and Health Informatics, Qassim University, Saudi Arabia.
Asian Pac J Cancer Prev. 2020 May 1;21(5):1349-1355. doi: 10.31557/APJCP.2020.21.5.1349.
Topoisomerase TOP-IIA (TTOP-IIA) is widely used as a significant target for cancer therapeutics because of its involvement in cell proliferation. Steroidal drugs have been suggested for breast cancer treatment as aromatase enzymes inhibitors . TTOP-IIA inhibitors can be used as a target for the development of new cancer therapeutics.
In this study, we conducted a docking study on steroidal drugs Anastrozole (ANA), Letrozole (LET), and exemestane (EXE) with TTOP-IIA to explore the therapeutic area of these drugs.
The binding interaction of EXE drug had significant docking interaction which is followed by ANA and LET. Thus, all these drugs could be used to inhibit the TTOP-IIA mediated cell proliferation and could be a hope to treat the other types of cancers. Among all three tested steroidal drugs, EXE showed binding energy -7.05 kcal/mol, hydrogen bond length1.78289 Å and amino acid involved in an interaction was A: LYS723:HZ3 -: UNK1:O6.
The obtained data showed the most significant binding interaction analyzed with the tested enzyme. Thus, in vitro laboratory experimentation and in vivo research are necessary to put forward therapeutic repositioning of these drugs to establish them as a broad spectrum potential anticancer drugs.
.
拓扑异构酶 TOP-IIA（TTOP-IIA）广泛用作癌症治疗的重要靶点，因为它参与细胞增殖。甾体药物已被提议用于乳腺癌治疗，作为芳香酶抑制剂。TTOP-IIA 抑制剂可用作开发新癌症治疗方法的靶点。
材料与方法：在这项研究中，我们对甾体药物阿那曲唑（ANA）、来曲唑（LET）和依西美坦（EXE）与 TTOP-IIA 进行了对接研究，以探索这些药物的治疗领域。
结果：EXE 药物的结合相互作用具有显著的对接相互作用，其次是 ANA 和 LET。因此，所有这些药物都可以用来抑制 TTOP-IIA 介导的细胞增殖，并有望治疗其他类型的癌症。在所有三种测试的甾体药物中，EXE 显示出结合能 -7.05 kcal/mol，氢键长度 1.78289 Å，涉及相互作用的氨基酸为 A：LYS723：HZ3 -：UNK1：O6。
结论：获得的数据显示了与测试酶进行的最显著的结合相互作用分析。因此，有必要进行体外实验室实验和体内研究，以提出这些药物的治疗重新定位，将它们确立为广谱潜在抗癌药物。
。
