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Updated: Jun 21, 2025

Development of Inhibitors of Protein-protein Interactions through REPLACE: Application to the Design and Development Non-ATP Competitive CDK Inhibitors
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从天然化合物数据库中发现潜在的CDK9抑制剂,通过基于对接的虚拟选和MD模拟

Pooja Singh1, Vikas Kumar2,3, Tae Sung Jung4

  • 1Division of Applied Life Science, (BK21 Four), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), 501 Jinju-Daero, Jinju, 52828, Republic of Korea.

Journal of molecular modeling
|July 16, 2024
PubMed
概括

两个天然化合物显示出作为选择性循环素依赖性激酶9 (CDK9) 抑制剂的前景. 这些新型CDK9抗剂与弗拉沃皮里多尔相比,具有更高的结合亲和力和相互作用,对癌症治疗的发展有有利的ADMET预测.

关键词:
癌症 癌症 癌症 癌症循环素依赖性激酶 (CDKs) 是一种分子对接是分子对接.分子动力学模拟的模拟.虚拟选是一个虚拟的选.

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Inhibition of Cdk Activity02:34

Inhibition of Cdk Activity

The orderly progression of the cell cycle depends on the activation of Cdk protein by binding to its cyclin partner. However, the cell cycle must be restricted when undergoing abnormal changes. Most cancers correlate to the deregulated cell cycle, and since Cdks are a central component of the cell cycle, Cdk inhibitors are extensively studied to develop anticancer agents. For instance, cyclin D associates with several Cdks, such as Cdk 4/6, to form an active complex. The cyclin D-Cdk4/6 complex...
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