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在中发现了针对PRRSV 3C类蛋白酶的小分子抑制剂

Qian Chen¹, Daozhong Wang², Longfei Chen¹

¹National Key Laboratory of Agricultural Microbiology, College of Veterinary Medicine, Huazhong Agricultural University, Wuhan 430070, China; Key Laboratory of Preventive Veterinary Medicine in Hubei Province, the Cooperative Innovation Center for Sustainable Pig Production, Wuhan 430070, China.

Veterinary microbiology

|September 16, 2025

概括

研究人员确定了一种新型抗病毒化合物,CL01790761,向猪生殖和呼吸系统综合征病毒 (PRRSV) 3C类蛋白酶. 这一发现提供了一个有前途的治疗策略来对抗PRRSV,这是对猪产业的重大威胁.

科学领域:

兽医病毒学兽医病毒学
药物发现药物发现药物发现
计算化学计算化学

背景情况:

猪生殖和呼吸系统综合征病毒 (PRRSV) 对全球猪业产生重大影响.
现有的PRRSV疫苗在安全性和有效性方面存在局限性.
由于其在病毒复制中的作用,PRRSV 3C样蛋白酶 (3CLpro) 是抗病毒开发的关键目标.

研究的目的:

确定针对PRRSV 3CLpro.的新型小分子抑制剂.
选一个大型的化合物库,寻找潜在的抗病毒药物来对抗PRRSV.
通过体外测试验证已识别的化合物的疗效.

主要方法:

虚拟查超过一百万个小分子对PRRSV 3CLpro.
分子动力学模拟和结合自由能计算 (MM/PBSA) 用于提炼化合物.
酶抑制试验和病毒扩散试验,以评估抗病毒活性.

主要成果:

虚拟查发现了14种潜在的PRRSV 3CLpro抑制剂.
分子模拟确定了五种具有高结合亲和力的化合物.
化合物CL01790761显示出强烈抑制PRRSV 3CLpro活性,并显著减少病毒扩散.

结论:

CL01790761是治疗PRRSV感染的有希望的新型抗病毒候选者.
在形方法是有效的发现病毒蛋白酶的抑制剂,如PRRSV 3CLpro.
这项研究为开发针对PRRSV的新治疗策略提供了基础.

关键词:

3C类蛋白酶是一种3C类蛋白酶.抗病毒药物是一种抗病毒药物.分子动力学分子动力学猪生殖和呼吸系统综合征病毒虚拟选是一个虚拟的选.

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