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针对SARS-CoV-2RNA依赖RNA聚合酶的新型索福斯布维尔衍生物:一个in silico视角

Abdulwahed Alrehaily¹, Abdo A Elfiky², Ibrahim M Ibrahim³

¹Biology Department, Faculty of Science, Islamic University of Madinah, 42351, Madinah, Saudi Arabia.

Scientific reports

|December 28, 2023

概括

研究人员探索了14种sofosbuvir修饰以抑制SARS-CoV-2RNA依赖RNA聚合酶 (RdRp). 化合物3和4表现出最强的结合亲和力,这表明它们有可能作为新的抗病毒药物来对抗SARS-CoV-2.

科学领域:

病毒学病毒学
计算化学计算化学
药物发现药物发现药物发现

背景情况:

SARS-CoV-2 流行病造成了全球健康和经济的重大破坏.
新兴的耐药变种对公众健康构成持续的威胁.
病毒RNA依赖RNA聚合酶 (RdRp) 是抑制SARS-CoV-2复制的关键标.

研究的目的:

以计算方式评估基于索福斯布维尔的修改对抗SARS-CoV-2 RdRp.p的疗效.
识别具有改善结合亲和力和潜在抗病毒活性的新型化合物.

主要方法:

使用了分子对接和动力学模拟 (MDS).
评估了14种sofosbuvir衍生物对SARS-CoV-2 RdRp的结合亲和力.
分子力学通用化天生的表面积 (MM-GBSA) 用于能量计算.

主要成果:

五种索福斯布维尔修饰物 (化合物3,4,11,12和14) 与原始化合物具有相似或更高的结合亲和力.
化合物3和4的平均结合能量最高 (分别为-16.28 ± 5.69 kcal/mol和 -16.25 ± 5.78 kcal/mol),表现优于索福斯布维尔 (-16.20 ± 6.35 kcal/mol).

结论:

化合物3和4被提出为阻断SARS-CoV-2 RdRp的有希望的候选物.
需要进一步的实验验证,以确认这些化合物的抗病毒潜力.

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