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 1.9 4区医学 Q3 CHEMISTRY, MEDICINAL

Medicinal Chemistry 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。

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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

Medicinal Chemistry 医学-医药化学

CiteScore

4.30

自引率

4.30%

发文量

109

审稿时长

12 months

期刊介绍： Aims & Scope Medicinal Chemistry a peer-reviewed journal, aims to cover all the latest outstanding developments in medicinal chemistry and rational drug design. The journal publishes original research, mini-review articles and guest edited thematic issues covering recent research and developments in the field. Articles are published rapidly by taking full advantage of Internet technology for both the submission and peer review of manuscripts. Medicinal Chemistry is an essential journal for all involved in drug design and discovery.