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基于SARS-CoV-2帕帕因类蛋白酶抑制剂的结构设计

Prakash Jadhav¹, Bo Huang², Jerzy Osipiuk³

¹Department of Medicinal Chemistry, Ernest Mario School of Pharmacy, Rutgers, The State University of New Jersey, Piscataway, NJ, 08854, USA.

European journal of medicinal chemistry

|December 8, 2023

概括

新的SARS-CoV-2抗病毒药物候选人显示出有前途. 研究人员确定了向病毒帕帕因样蛋白酶 (PLpro) 的强有力的抑制剂,这对病毒复制和免疫逃避至关重要,为抗击COVID-19提供了希望.

科学领域:

病毒学病毒学
药物发现药物发现药物发现
结构生物学结构生物学

背景情况:

由SARS-CoV-2引起的COVID-19大流行,由于病毒的高传染性和突变率,需要新的抗病毒疗法.
帕帕因样蛋白酶 (PLpro) 是一种关键的SARS-CoV-2酶,对病毒复制和宿主免疫反应对抗至关重要,使其成为一个经过验证的药物标.
现有的抗病毒选择有限,突出显示迫切需要具有替代作用机制的新药.

研究的目的:

识别和开发针对SARS-CoV-2帕帕因类蛋白酶 (PLpro) 的新型抑制剂.
探索PLpro抑制剂的结构-活性关系,以提高疗效.
为了发现COVID-19治疗的有前途的候选药物.

主要方法:

使用X射线晶体学来确定SARS-CoV-2 PLpro与抑制剂Jun9722和Jun9843.complex中的结构.
已识别的抑制剂的类似物被设计和合成,以研究结构-活性关系.
进行了酶和抗病毒试验,以评估对SARS-CoV-2的抑制功效.

主要成果:

这项研究确定了SARS-CoV-2 PLpro的X射线晶体结构,并使用了两个强大的抑制剂Jun9722和Jun9843.
结构-活性关系研究导致发现了新型PLpro抑制剂.
鉴定到的化合物显示出强大的酶抑制活性和针对SARS-CoV-2的显著抗病毒活性.

结论:

开发的PLpro抑制剂对SARS-CoV-2具有强大的酶和抗病毒活性.
这些化合物代表了有前途的药物候选者,可用于进一步开发抗击COVID-19.
针对SARS-CoV-2 PLpro为开发新的抗病毒疗法提供了一个可行的策略.

关键词:

抗病毒药物是一种抗病毒药.新冠病毒新冠病毒新冠病毒.PL ((支持) 的) 支持者帕帕因类蛋白酶是一种类似帕帕因的蛋白酶.这就是SARS-CoV-2病毒.

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