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针对3CL蛋白酶的PEDV抑制剂的鉴定

Ang Tian¹, Shutong Shi¹, Siying Zou¹

¹College of Veterinary Medicine, Huazhong Agricultural University, Wuhan, 430070, China; National Key Laboratory of Agricultural Microbiology, Huazhong Agricultural University, Wuhan, 430070, China.

Virologica Sinica

|June 29, 2025

概括

研究人员发现了一种强大的小分子抑制剂,Y041-1672,向猪流行性腹病毒 (PEDV) 的3C类蛋白酶. 这种化合物有效地减少了体外病毒复制,为开发新的PED治疗提供了有希望的候选人.

科学领域:

病毒学病毒学
药物发现药物发现药物发现
生物化学生物化学

背景情况:

猪流行性腹 (PED) 是一种严重的猪病,由猪流行性腹病毒 (PEDV) 引起,导致小猪的高死亡率.
类似PEDV 3C的蛋白酶 (3CLpro) 对于病毒复制至关重要,并且是抗病毒药物开发的关键标.

研究的目的:

确定针对PEDV 3CLpro.的新型小分子抑制剂.
评估已识别的化合物对PEDV的抗病毒疗效和安全性.

主要方法:

大型化合物库的虚拟选,以识别潜在的3CLpro抑制剂.
分子动力学模拟以评估化合物-蛋白酶复合物的稳定性.
在体外测试包括细胞毒性,酶抑制 (IC50),病毒复制抑制 (EC50) 和选择性指数 (SI) 确定.
验证使用RT-qPCR,斑块检测,免疫光和西方斑点.

主要成果:

确定了四种潜在的抑制剂候选者,其中Y041-1672表现出最强的活性 (IC50 = 86.48μM).
Y041-1672表现出显著的PEDV复制抑制 (EC50 = 17.97μM),具有有利的选择性指数 (SI = 15.5) 和低细胞毒性 (CC50 > 200μM).
在体外验证证了Y041-1672的有效性,在病毒复制阶段发生抑制.

结论:

Y041-1672被确定为一种有希望的化合物,用于开发针对PEDV的新型抗病毒疗法.
该研究为未来PEDV药物开发工作提供了有价值的支架分子和战略见解.

关键词:

3CL 蛋白酶是一种3CL蛋白酶.这是一种抗病毒药物.猪流行性腹病毒 (PEDV)虚拟选是一个虚拟的选.

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