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首页> 外文期刊>Advancements in Life Sciences >Anticancer screening of medicinal plant phytochemicals against Cyclin-Dependent Kinase-2 (CDK2): An in-silico approach
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Anticancer screening of medicinal plant phytochemicals against Cyclin-Dependent Kinase-2 (CDK2): An in-silico approach

机译：一种针对细胞周期蛋白依赖性激酶2（CDK2）的药用植物化学物质的抗癌筛选：一种计算机方法

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Background: Cyclin-Dependent Kinase-2 (CDK2) is a member of serine/threonine protein kinases family and plays an important role in regulation of various eukaryotic cell division events. Over-expression of CDK2 during cell cycle may lead to several cellular functional aberrations including diverse types of cancers (lung cancer, primary colorectal carcinoma, ovarian cancer, melanoma and pancreatic carcinoma) in humans. Medicinal plants phytochemicals which have anticancer potential can be used as an alternative drug resource. Methods: This study was designed to find out anticancer phytochemicals from medicinal plants which could inhibit CDK2 with the help of molecular docking technique. Molecular Operating Environment (MOE v2009) software was used to dock 2300 phytochemicals in this study. Results: The outcome of this study shows that four phytochemicals Kushenol T, Remangiflavanone B, Neocalyxins A and Elenoside showed the lowest S-score (-17.83, -17.57, -17.26, -17.17 respectively) and binds strongly with all eight active residues Tyr15, Lys33, Ileu52, Lys56, Leu78, phe80, Asp145 and Phe146 of CDK2 binding site. These phytochemicals could successfully inhibit the CDK2. Conclusion: These phytochemicals can be considered as potential anticancer agents and used in drug development against CDK2. We anticipate that this study would pave way for phytochemical based novel small molecules as more efficacious and selective anti-cancer therapeutic compounds.
机译：背景：细胞周期蛋白依赖性激酶2（CDK2）是丝氨酸/苏氨酸蛋白激酶家族的成员，在调节各种真核细胞分裂事件中起着重要作用。细胞周期中CDK2的过度表达可能导致人类几种细胞功能异常，包括各种癌症（肺癌，原发性结肠直肠癌，卵巢癌，黑色素瘤和胰腺癌）。具有抗癌潜力的药用植物植物化学物质可用作替代药物资源。方法：本研究旨在借助分子对接技术从药用植物中寻找可抑制CDK2的抗癌植物化学物质。在这项研究中，使用了分子操作环境（MOE v2009）软件对接2300种植物化学物质。结果：这项研究的结果表明，四种植物化学成分Kushenol T，Remangiflavanone B，Neocalyxins A和Elenoside的S分数最低（分别为-17.83，-17.57，-17.26，-17.17），并与所有八个活性残基Tyr15牢固结合。 CDK2结合位点的Lys33，Ileu52，Lys56，Leu78，phe80，Asp145和Phe146。这些植物化学物质可以成功抑制CDK2。结论：这些植物化学物质可被认为是潜在的抗癌药，可用于抗CDK2的药物开发。我们预期，这项研究将为基于植物化学的新型小分子铺平道路，成为更有效和更具选择性的抗癌治疗化合物。

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