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基于SARS-CoV-2主要蛋白酶抑制剂的合并对接的虚拟查

Anastasia D Fomina^1,2, Victoria I Uvarova¹, Liubov I Kozlovskaya^1,3

¹FSASI "Chumakov FSC R&D IBP RAS" (Institute of Poliomyelitis), 108819, Moscow, Russia.

Molecular informatics

|July 8, 2024

概括

研究人员开发了一种方法来选择SARS-CoV-2主要蛋白酶 (Mpro) 的最佳结构,用于药物查. 这导致发现了新的烯胺胺抑制剂,提供了潜在的COVID-19治疗方法.

科学领域:

结构生物学是结构生物学.
药物发现药物发现
计算化学是一种计算化学.

背景情况:

随着COVID-19大流行,人们迅速获得了用于病毒药物点的X射线结构,包括SARS-CoV-2主蛋白酶 (Mpro).
Mpro是针对SARS-CoV-2的直接作用抗病毒疗法的验证标.
为虚拟查Mpro抑制剂选择一个最佳的结构组合是具有挑战性的.

研究的目的:

开发和验证用于选择代表性SARS-CoV-2 Mpro结构的半自动化程序.
执行一个基于对接的虚拟选活动,以识别新型Mpro抑制剂.
发现具有确定的酶抑制的新化学型.

主要方法:

从SARS-CoV-2 Mpro晶体数据中采用基于半自动化主动位点根平均平方偏差 (RMSD) 的方法进行组合选择.
开发的程序与其他组合选择策略进行了比较.
验证使用精心策划的,按活动注释的复合库进行.

主要成果:

基于RMSD的程序为选择多样化和相关的Mpro结构提供了有效的手段.
未来的虚拟查发现了非共价Mpro抑制剂的新型化学型.
实验证实了对已识别的烯胺衍生物的酶抑制.

结论:

开发的半自动集体选择方法简化了针对SARS-CoV-2 Mpro.等病毒点的基于结构的药物发现.
提伊诺皮里米丁衍生物的鉴定代表了在寻找新型COVID-19抗病毒剂方面取得的重大进展.
这种方法有助于发现新的化学实体,以病毒酶为目标.

关键词:

这就是SARS-CoV-2病毒.冠状病毒的主要蛋白酶整体对接对接组合对接蛋白酶抑制剂是一种蛋白酶抑制剂.虚拟选虚拟选虚拟选

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