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针对SARS-CoV-2主要蛋白酶的选择性抑制剂的结构动力学和结合相互作用的分子洞察力

Yuanyuan Wang¹, Yulin Zhou¹, Faez Iqbal Khan¹

¹Department of Biosciences and Bioinformatics, School of Science, Xi'an Jiaotong-Liverpool University, 111 Ren'ai Road, Suzhou 215123, China.

International journal of molecular sciences

|January 8, 2025

概括

与Bofutrelvir和Selinexor相比,尼尔马特雷尔维尔对SARS-CoV-2主要蛋白酶 (3CLpro) 的结合亲和力和稳定性更强. 这表明Nirmatrelvirvir的存在.

科学领域:

生物化学和分子生物学
计算化学计算化学
抗病毒药物发现发现

背景情况:

SARS-CoV-2 主蛋白酶 (Mpro,也称为3CLpro) 对于病毒复制至关重要,也是抗病毒疗法的首要目标.
在分子层面上了解药物向相互作用对于开发有效治疗非常重要.

研究的目的:

评估和比较Bofutrelvir,Nirmatrelvir和Selinexor对SARS-CoV-2 3CLpro的抑制作用.
阐明这些潜在的抗病毒药物的分子机制和结合动态.

主要方法:

利用了分子对接,广泛的分子动力学 (MD) 模拟 (3 x 300 ns) 和吉布斯自由能量计算.
采用基于人工智能的预测工具 (MolProphet) 和MM/PBSA用于具有约束力的能源分析.
使用根平均平方偏差 (RMSD) 和溶剂可访问表面积 (SASA) 评估构造稳定性.

主要成果:

在所有计算方法中,尼尔马特里尔维尔与3CLpro表现出最强的结合亲和力和最高的结构稳定性.
MD模拟显示,涅马特雷尔维尔结合增强了3CLpro复合物的结构刚性.
尼马特里尔维尔显示出预测最低的IC50/EC50值和有利的结合自由能量 (-100.664 ± 0.691 kJ/mol).

结论:

尼尔马特里尔维尔显示出作为抗SARS-CoV-2的强效治疗剂的显著潜力,这是由于其与3CLpro.的优越结合和稳定相互作用.
这项研究通过使用先进的计算技术,为控制药物疗效的动态相互作用提供了宝贵的见解.
这些发现支持Nirmatrelvir用于SARS-CoV-2治疗的开发.

关键词:

在未来的未来,Bofutrelvir.帕克斯洛维的使用方法这就是SARS-CoV-2病毒.这就是Selinexor.人工智能的人工智能是人工智能.分子相互作用分子相互作用.

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