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通过QSAR,分子对接和动力学模拟,探索虚拟选的新型HER2抑制剂的治疗潜力

Khurram Rehman¹, Zoya Iqbal², Zhiqin Deng³

¹Faculty of Pharmacy, Gomal University, D.I.Khan, KPK, Pakistan.

Dose-response : a publication of International Hormesis Society

|November 20, 2025

概括

计算方法确定了一个有前途的HER2抑制剂,化合物2048788,用于高级乳腺癌治疗. 这一发现推动了针对性治疗的药物发现和优化.

科学领域:

计算化学和药物发现
瘤学和分子生物学.

背景情况:

HER2过度表达是晚期乳腺癌的标志,与预后不佳相关.
向HER2对于开发有效的乳腺癌疗法至关重要.

研究的目的:

使用计算方法发现和分析潜在的HER2抑制剂.
为 HER2 向疗法推进药物发现和优化.

主要方法:

基于ChEMBL数据库的基于基的虚拟选 (LBVS).
分子对接和分子动力学 (MD) 模拟以评估结合亲和力和稳定性.
定量结构-活动关系 (QSAR) 建模以确定关键结构特征.

主要成果:

确定了五种化合物,其中化合物2048788显示出优越的结合亲和力 (对接得分-11.0千卡/mol) 和预测的pIC50 ≈ 8.6.6.
MD模拟证实了已识别的化合物-HER2复合物的稳定性.
一个改进的QSAR模型突出显示了键供体数,脂性和sp3碳分数作为抑制活性的关键积极贡献者.

结论:

化合物2048788通过综合计算方法成为一个非常有前途的HER2抑制剂.
这些发现支持对乳腺癌的新型向HER2疗法的进一步临床前开发.

关键词:

在 ChEMBL 数据库中.在HER2中,HER2是HER2.在QSAR中使用QSAR.基于联结体的虚拟选.分子对接的分子对接.

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