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识别FDA批准的药物作为WEE2的潜在抑制剂:基于结构的虚拟选和分子动力学与机器学习辅助优先级的前景

Shahid Ali¹, Abdelbaset Mohamed Elasbali², Wael Alzahrani²

¹School of Cyberspace Security, Hainan University, Haikou 570228, China.

Life (Basel, Switzerland)

|February 27, 2026

概括

研究人员使用计算方法确定了潜在的WEE2抑制剂,Midostaurin和Nilotinib. 这些重新定制的药物在生育治疗中有望准Wee1-like蛋白激酶2 (WEE2).

科学领域:

生物化学生物化学
药理学药理学是一个学科.
计算生物学计算生物学

背景情况:

类似Wee1的蛋白激酶2 (WEE2) 对于卵细胞的成熟和受精至关重要.
由于其有限的表达,WEE2是生殖健康的选择性目标.
目前还没有获得批准的WEE2调节器用于临床使用.

研究的目的:

使用集成的in silico方法识别潜在的WEE2抑制剂.
选重新使用的候选药物,以检测WEE2抑制活性.
评估已识别的化合物的结合亲和力和稳定性.

主要方法:

对约3800个DrugBank化合物的基于结构的虚拟选.
分子动力学 (MD) 模拟为300 ns.
MM-PBSA自由能量计算和对接分析.

主要成果:

确定了10种高亲和度WEE2抑制剂,其中Midostaurin和Nilotinib显示最有前途.
这两种化合物都表现出强烈的结合亲和力和与已知的抑制剂相似的相互作用模式.
MD模拟证实了稳定的蛋白质-连接体复合体和连接体诱导的WEE2.2稳定.

结论:

中素和尼洛替尼是WEE2调节的有希望的重用药物候选者.
这项研究验证了在药物发现中整合MD和ML/DL的in silico管道.
这种方法可以加快在体外测试中识别和优先考虑化合物的过程.

关键词:

类似Wee1的蛋白激酶二酶.药物重用是为了改变药物的用途.生育能力调节孕育能力调节机器学习是机器学习.非荷尔蒙避孕药的使用.虚拟选虚拟选虚拟选

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