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通过基于结构的虚拟查发现了新型异能SARS-CoV-2 NSP14 RNA Cap 甲基转移酶抑制剂

Cindy Meyer¹, Mayako Michino², David J Huggins^2,3

¹Laboratory for RNA Molecular Biology, The Rockefeller University, 1230 York Avenue, New York, New York 10065, United States.

ACS medicinal chemistry letters

|September 17, 2025

概括

研究人员确定了针对SARS-CoV-2的新型直接作用抗病毒药物 (DAA).

科学领域:

病毒学病毒学
药物发现药物发现药物发现
计算化学计算化学

背景情况:

在全球范围内,COVID-19疫情造成了数百万人的死亡.
直接作用抗病毒药物 (DAA) 在危险人群中对严重的COVID-19进行管理至关重要.
针对像SARS-CoV-2的NSP14这样的病毒酶是抗病毒开发的关键策略.

研究的目的:

确定SAH依赖SARS-CoV-2RNA盖甲基转移酶NSP14的新型抑制剂.
探索基于结构的虚拟查 (SBVS) 对发现新抗病毒化合物的实用性.
寻找化学上不同的NSP14抑制剂作为新的DAA的潜在起点.

主要方法:

采用基于结构的虚拟选 (SBVS) 工作流.
选了大型复合库,包括Enamine REAL按需制作.
进行生物化学测试并确定半最大抑制度 (IC50).

主要成果:

对Enamine REAL库的虚拟选产生了更高的命中率和更好的对接分数.
生物化学测试从合成的Enamine REAL化合物中发现了10种新的NSP14抑制剂.
这些抑制剂的半最大抑制度 (IC50) 低于10μM,并且与以前已知的抑制剂有化学区别.

结论:

基于结构的虚拟查对于发现针对SARS-CoV-2的新型抗病毒化合物是有效的.
已确定的NSP14抑制剂代表了开发新的直接作用抗病毒药物 (DAA) 的有希望的线索.
这些新型化合物可以促进治疗SARS-CoV-2的治疗方法的开发.

关键词:

新冠病毒新冠病毒新冠病毒.在NSP14中,我们可以使用NSP14.的RNA甲基转移酶.药物开发是药物的发展.高吞吐量选的高吞吐量选基于结构的虚拟选.

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