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Updated: May 6, 2026

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通过基于结构的虚拟查来识别肠道病毒A71 IRES的小分子抑制剂

Kaichen Wang¹, Sean Xian Yu Lee¹, Chaitanya K Jaladanki²

¹Department of Pharmacy and Pharmaceutical Sciences, Faculty of Science, National University of Singapore, Block S4A, Level 3, 18 Science Drive 4, 117543 Singapore, Singapore.

Journal of chemical information and modeling

|March 1, 2025

概括

这项研究开发了一种虚拟查方法,以寻找针对病毒RNA结构的药物. 确定了一种新的抑制剂,IRE-03-3,显示出抗病毒药物发现的潜力.

科学领域:

生物化学生化学
分子生物学分子生物学
药物发现药物发现药物发现

背景情况:

结构性RNAs调节基因表达;它们的失调与感染和癌症有关.
针对RNA结构的小分子是有希望的药物候选者.
基于结构的虚拟查在RNA向药物发现中未得到充分利用.

研究的目的:

开发和应用一个针对EV-A71 IRES SL II RNA结构的虚拟选方案.
识别和优化病毒RNA复制的小分子抑制剂.

主要方法:

为EV-A71 IRES SL II RNA.开发了一个虚拟查策略.
进行了"模拟对目录"搜索以优化打击化合物.
通过生物化学和功能分析验证了抑制剂的有效性.

主要成果:

确定了一个强大的抑制剂,IRE-03-3,准EV-A71 IRES SL II.
通过IRE-03-3.3实现了11.96μM的EC50对抗病毒增殖.
证明了基于结构的RNA标虚拟查的有效性.

结论:

基于结构的虚拟查是发现RNA向药物的可行方法.
已识别的抑制剂IRE-03-3显示出抗病毒治疗开发的潜力.
这项工作为发现针对结构RNA的抗病毒剂开辟了新的途径.

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相关概念视频

Viral Structure

Viral Structure

Viruses are extraordinarily diverse in shape and size, but they all have several structural features in common. All viruses have a core that contains a DNA- or RNA-based genome. The core is surrounded by a protective coat of proteins called the capsid. The capsid is composed of subunits called capsomeres. The capsid and genome-containing core are together known as the nucleocapsid.