Several natural products have been of help to humans, and its effect is noticeable in the medicinal world. Soursop with botanical name Annona muricata L. possesses antidiarrhea, anticold fever, antirheumatism, and antineuralgia properties. In this work, five selected molecular compounds were studied against type 3 of 3α-hydroxysteroid dehydrogenase (3α-HSD). Its anticancer activity was investigated using the quantum chemical method via Spartan 14 software, molecular docking via Discovery studio 2017, AutoDock Tool 1.5.6, AutoDock Vina 1.1.2, and PyMol 1.7.4.4 and the molecular dynamic simulation method via AMBER14 molecular dynamics package. Many descriptors (EHOMO, ELUMO, dipole moment, energy bandgap, area, volume, polarizability, polar surface area, Log P, hydrogen bond donor, and hydrogen bond acceptor) which describe the anticancer activity of the studied compounds were obtained. Also, the docking study revealed the inhibiting ability of the studied compound, and it was observed that compound C possesses a greater ability to inhibit than other studied compounds as well as the standard (5FU).

中文翻译：

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番荔枝种子中选定化合物作为抗乳腺癌药物的生物活性：理论研究

几种天然产品对人类有帮助，其效果在医药界很明显。具有植物学名称 Annona muricata L. 的刺果番荔枝具有止泻、抗感冒、抗风湿和抗神经痛的特性。在这项工作中，针对 3 型 3α-羟基类固醇脱氢酶 (3α-HSD) 的 3 型研究了五种选定的分子化合物。其抗癌活性通过Spartan 14软件的量子化学方法、Discovery studio 2017的分子对接、AutoDock Tool 1.5.6、AutoDock Vina 1.1.2和PyMol 1.7.4.4以及通过AMBER14分子动力学包的分子动力学模拟方法进行研究. 许多描述符（EHOMO、ELUMO、偶极矩、能带隙、面积、体积、极化率、极性表面积、Log P、氢键供体、和氢键受体），它们描述了所研究化合物的抗癌活性。此外，对接研究揭示了所研究化合物的抑制能力，观察到化合物 C 具有比其他研究化合物以及标准 (5FU) 更大的抑制能力。