黄酮类化合物作为 CDK2 和 CDK9 抑制剂的抗癌活性的对接和分子动力学研究

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-08-29 DOI:10.2174/0115734064314933240812120123

Sony A.S., Xavier Suresh

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引用次数: 0

摘要

背景：黄酮类化合物具有广泛的药用特性，我们的研究利用硅学研究展示了部分化合物的抗癌活性。研究目的本文开展了硅学研究，以从选定的黄酮类化合物中找到有希望的抗癌线索。方法：我们对黄酮类衍生物针对 CDK2 和 CDK9 蛋白的抗癌作用进行了分子对接和 MD 模拟筛选。结果通过对接研究和 MD 模拟，在所研究的化合物中，黄酮和再黄酮与 CDK2/CDK9 靶点的结合能最低。结论我们可以得出结论，黄酮和再黄酮是很有前途的抗癌先导化合物，可用于开发新的抗癌药物。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Docking and Molecular Dynamics Studies on Anticancer Activities of Flavonoids as Inhibitors of CDK2 and CDK9

Background: Flavonoids express a wide range of medicinal properties, our study presented results on the anticancer activity of selected compounds using in silico studies. Objective: In this article, in silico studies were carried out to find promising anticancer lead among selected flavonoid compounds. Methods: Here, we carried out molecular docking and MD simulation for anticancer screening of flavonoid derivatives against CDK2 and CDK9 proteins. Results: Among the compounds under investigation, Flavone and Recoflavone had the lowest binding energy against CDK2/CDK9 targets using docking studies and MD simulations. Conclusion: We can conclude that Flavone and Recoflavone are promising anticancer lead compounds in the development of new anticancer drugs.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.