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在神经母细胞瘤治疗中使用药检测和分子模拟进行BRD4抑制剂的计算发现

Iqra Ali¹, Mervt Almostafa², Faheem Abbas³

¹Department of Biosciences, COMSATS University Islamabad, Islamabad Campus, Islamabad, 45550, Pakistan.

Scientific reports

|October 22, 2025

概括

研究人员使用计算方法确定了用于神经母细胞瘤治疗的新型BRD4抑制剂. 这些潜在的候选药物显示出有希望的结合亲和性和稳定性,可用于进一步的体外研究.

科学领域:

药用化学医学化学
计算生物学计算生物学
药理学药理学是指药理学的学科.

背景情况:

含原蛋白的蛋白4 (BRD4) 是一种关键的基因调节器,与神经母细胞瘤有关.
向BRD4为神经母细胞瘤管理提供了一个有前途的治疗策略.

研究的目的:

为潜在的神经母细胞瘤治疗开发新的BRD4抑制剂.
为虚拟查和化合物识别采用综合药物信息化策略.

主要方法:

药解体建模被用来基于已知的BRD4联结体生成假设.
在5个数据库的虚拟选中,发现了1089种潜在的BRD4抑制剂.
使用Glide工具的对接研究评估了结合亲和力,并选择了前十个化合物.

主要成果:

十大对接化合物表现出高的结合亲和度,从-9.623到-8.894 kcal/mol.
选择的化合物表现出可接受的生物活性和ADMET特性.
分子动力学模拟证实了前两种化合物与BRD4受体相互作用的稳定性.

结论:

已识别的化合物显示了作为BRD4抑制的化合物的潜力.
这些发现支持对神经母细胞瘤治疗开发进行进一步的体外研究.

关键词:

接收人接收人含有基多马因的蛋白质4 分子动力学 (MD) 模拟药物信息化方法是一种药物信息化方法.虚拟选是一个虚拟的选.

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