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准SARS-CoV-2主要蛋白酶:一个药和分子建模方法

Nitchakan Darai¹, Piyatida Pojtanadithee², Kamonpan Sanachai³

¹Center of Excellence in Biocatalyst and Sustainable Biotechnology, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand.

Journal of molecular modeling

|July 29, 2025

概括

研究人员通过计算选化合物确定了潜在的COVID-19治疗方法. E912-0363已成为SARS-CoV-2主要蛋白酶 (Mpro) 的有前途的抑制剂,显示出治疗潜力.

科学领域:

计算机化药物发现.
病毒学病毒学
药用化学医学化学

背景情况:

由于COVID-19的流行,需要新的治疗方法.
SARS-CoV-2 主蛋白酶 (Mpro) 对于病毒复制至关重要,也是关键的药物标.
现有的治疗方法,如尼尔马特里尔维尔,突出了对替代抑制剂的需求.

研究的目的:

使用计算方法识别SARS-CoV-2 Mpro的新型抑制剂.
评估潜在候选药物的结合亲和力和稳定性.
发现替代性或补充性治疗方法的nirmatrelvir.

主要方法:

从ChemDiv数据库中对89,200种化合物的虚拟选.
药模拟和类似药物的属性预测.
分子对接,分子动力学 (MD) 模拟和结合自由能计算 (MM/GBSA).

主要成果:

确定了E912-0363和G740-1003作为有前途的Mpro抑制剂,其亲和力与nirmatrelvir.vir相似.
扩展500纳米的MD模拟证实了E912-0363的稳定性和强大的Mpro抑制.
计算选成功地缩小了进一步药物开发的候选人.

结论:

E912-0363是一种非常有前途的SARS-CoV-2 Mpro抑制剂.
这种化合物显示出作为COVID-19的补充或替代治疗剂的潜力.
综合计算方法对于识别新型抗病毒药物候选者是有效的.

关键词:

主要蛋白酶抑制剂主要蛋白酶抑制剂分子对接是分子对接.分子动力学模拟模型制药体模型的建模.这就是SARS-CoV-2病毒.

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