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机器学习驱动的多种DDAs的对接作为有前途的氨酸蛋白酶抑制剂,针对Mpox病毒

Bader S Alotaibi¹, Irfan Ahmad^2,3, Bandar Almutairy⁴

¹Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Shaqra University, Al- Quwayiyah, Riyadh Saudi Arabia.

In silico pharmacology

|June 12, 2025

概括

直接作用抗病毒药物 (DAA) 显示出对治疗mopox. 计算方法确定了四种DAA与mopox蛋白酶具有强烈的结合亲和力,这表明了潜在的新治疗途径.

科学领域:

病毒学病毒学
计算生物学计算生物学
药物发现药物发现药物发现

背景情况:

像麻疹 (mpox) 这样的动物感染病毒对全球健康构成重大威胁.
迫切需要有效的治疗方法,特别是在脆弱人群中.
药物重新定位和计算建模加速治疗发现.

研究的目的:

通过计算方法识别潜在的直接作用抗病毒药物 (DAA) 用于治疗mopox.
根据与其他病毒的结构相似之处,研究DAA对mopoxcysteine蛋白酶的疗效.

主要方法:

使用机器学习技术 (SVM,RL,KNN) 来分析86个DAA.
进行了对接模拟,以评估与mopox蛋白酶的结合亲缘关系.
通过结构建模确定了关键的相互作用残留物.

主要成果:

四个DAAParitaprevir,Ledipasvir,Lenacapavir和Bictegravir显示出强烈的结合亲和力与mopox蛋白酶.
特定的残留物 (Cys328,Tyr270,His241,Gly329) 对结合至关重要.
经FDA批准的DAA被确定为潜在的mopox治疗候选者.

结论:

计算分析表明,某些FDA批准的DAA可以重新用于mopox治疗.
需要进一步的实验验证,以确认这些候选药物的治疗潜力.
这项研究为开发使用DAA的新型mopox疗法提供了基础.

关键词:

氨酸蛋白酶酶是氨酸蛋白酶的一种.直接作用的抗病毒药物 (DAA)药物重新定位是药物重新定位.麻疹病毒的病毒.

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