Cancer is caused by a variety of pathways, involving numerous types of enzymes. Among them three enzymes i.e. Cyclin-dependent kinase-2 (CDK-2), Human topoisomerase IIα, and Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2) are three of the most common enzymes that are involved in the cancer development. Although many chemical drugs are already available in the market for cancer treatment, plant sources are known to contain a wide variety of agents that are proved to possess potential anticancer activity. In this experiment, total thirty phytochemicals were analyzed against the mentioned three enzymes using different tools of bioinformatics and in silico biology like molecular docking study, drug likeness property experiment, ADME/T test, PASS prediction, and P450 site of metabolism prediction as well as DFT calculation to determine the three best ligands among them that have the capability to inhibit the mentioned enzymes. From the experiment, Epigallocatechin gallate was found to be the best ligand to inhibit CDK-2, Daidzein showed the best inhibitory activities towards the Human topoisomerase IIα, and Quercetin was predicted to be the best agent against VEGFR-2. They were also predicted to be quite safe and effective agents to treat cancer. However, more in vivo and in vitro analyses are required to finally confirm their safety and efficacy in this regard.

中文翻译：

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分析植物来源的植物化学物质作为靶向细胞周期蛋白依赖性激酶 2、人拓扑异构酶 IIa 和血管内皮生长因子受体 2 的抗癌剂

癌症是由多种途径引起的，涉及多种酶。其中三种酶，即细胞周期蛋白依赖性激酶-2 (CDK-2)、人拓扑异构酶 IIα 和血管内皮生长因子受体-2 (VEGFR-2) 是参与癌症发展的三种最常见的酶。尽管市场上已经有许多用于癌症治疗的化学药物，但已知植物来源含有多种已被证明具有潜在抗癌活性的药物。在本实验中，使用不同的生物信息学和计算机生物学工具，如分子对接研究、药物相似性实验、ADME/T 检验、PASS 预测、和 P450 代谢位点预测以及 DFT 计算，以确定其中具有抑制上述酶能力的三种最佳配体。从实验中发现，表没食子儿茶素没食子酸酯是抑制 CDK-2 的最佳配体，大豆苷元对人拓扑异构酶 IIα 显示出最佳抑制活性，预测槲皮素是对 VEGFR-2 的最佳药物。他们还被预测是非常安全和有效的治疗癌症的药物。然而，需要更多的体内和体外分析来最终确认它们在这方面的安全性和有效性。Daidzein 对人拓扑异构酶 IIα 显示出最好的抑制活性，预计槲皮素是对 VEGFR-2 最好的药剂。他们还被预测是非常安全和有效的治疗癌症的药物。然而，需要更多的体内和体外分析来最终确认它们在这方面的安全性和有效性。Daidzein 对人拓扑异构酶 IIα 显示出最好的抑制活性，预计槲皮素是对 VEGFR-2 最好的药剂。他们还被预测是非常安全和有效的治疗癌症的药物。然而，需要更多的体内和体外分析来最终确认它们在这方面的安全性和有效性。