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通过基于多个结构的对接和分子动力学模拟,将天然产品作为UPAR抑制剂进行选

Song Xie¹, Guiqian Yang¹, Juhong Wu¹

¹College of Chemistry, Fuzhou University, Fuzhou, China.

Journal of biomolecular structure & dynamics

|December 19, 2023

概括

研究人员确定了新的天然产品抑制剂,向尿激酶类型的血原激活体受体 (uPAR),以对抗癌症转移. 化合物NP5,NP12和NP14通过阻断PAR-uPA相互作用,显示出作为口服活性抗癌疗法的前景.

科学领域:

生物化学生物化学
药理学药理学是指药理学的学科.
计算化学的计算化学

背景情况:

癌症转移是癌症相关死亡和治疗耐药性的主要原因.
泌尿酸酶类型等离子素激活体受体 (uPAR) 是抗癌和抗转移疗法的关键标.

研究的目的:

通过基于结构的虚拟查来识别PAR的新型天然产品抑制剂.
评估潜在抑制剂对PAR的结合亲和力和动态.

主要方法:

长时间分子动力学 (MD) 模拟以生成apo-uPAR模型.
分子对接,共识评分和视觉检查用于初始抑制剂识别.
基于MD的MM-GBSA计算和结构动态分析用于绑定亲和和稳定性评估.
对排名第一的化合物进行ADMET属性预测.

主要成果:

从天然产品库中确定了15种潜在的UPAR抑制剂 (NP1-NP15).
前六种化合物表现为稳定地与PAR结合,与PAR-uPA接口的关键残留物相互作用.
与之前发现的抑制剂相比,天然产品NP5,NP12和NP14表现出更高的结合亲和力.
预测NP5,NP12和NP14具有良好的口服生物利用性.

结论:

这项研究确定了有前途的天然产品衍生PAR抑制剂.
NP5,NP12和NP14代表了开发新型抗癌和抗转移疗法的潜在候选人.
已识别的化合物可能提供有效的策略来中断PAR介导的癌症进展.

关键词:

抗转移剂是一种抗转移剂.模拟MD的模拟方法抑制剂抑制剂的使用在 uPAR 中,PAR 是PAR.虚拟选是虚拟的选.

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