基于分子对接和分子动力学模拟的中药CLK4抑制剂虚拟筛选
Virtual Screening of CLK4 Inhibitors from Traditional Chinese Medicine Based on Molecular Docking and Molecular Dynamics Simulation
DOI: 10.12677/hjcb.2026.163009, PDF,    科研立项经费支持
作者: 李 通, 周 微, 曹灵修*:郑州大学第五附属医院,河南 郑州
关键词: Cdc2样激酶4抑制剂分子对接分子动力学模拟CLK4 Inhibitor Molecular Docking Molecular Dynamics Simulation
摘要: 目的:基于计算机的方法筛选中药天然产物数据库中潜在的新型Cdc2样激酶4 (CLK4)抑制剂。方法:利用分子对接、分子动力学模拟、结合自由能计算等方法进行虚拟筛选。结果:筛选得到1个化合物,它能通过特异性非共价相互作用与CLK4蛋白结合,分子动力学模拟也表明这个复合物体系在模拟时间内保持稳定。结论:这个化合物具有潜在的CLK4抑制活性。本研究为发现新的CLK4抑制剂提供了新思路,并为后续实验验证和药物开发提供了一个候选化合物。
Abstract: Objective: To screen potential novel Cdc2-like kinase 4 (CLK4) inhibitors from a traditional Chinese medicine natural product database by computer-based methods. Methods: Virtual screening was conducted with molecular docking, molecular dynamics simulation, and binding free energy calculations. Results: One compound was identified, which interacted with CLK4 protein through specific non-covalent interactions. Molecular dynamics simulations showed that this complex system remained stable throughout the simulation. Conclusion: The compound shows potential CLK4 inhibitory activity. This research introduces a novel concept for uncovering new CLK4 inhibitors and identifies a potential compound for future experimental testing and drug development.
文章引用:李通, 周微, 曹灵修. 基于分子对接和分子动力学模拟的中药CLK4抑制剂虚拟筛选[J]. 计算生物学, 2026, 16(3): 103-111. https://doi.org/10.12677/hjcb.2026.163009

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