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针对SARS-CoV-2主蛋白酶的抗病毒药物候选物的结构设计

Wenhao Dai^1,2, Bing Zhang³, Xia-Ming Jiang⁴

¹State Key Laboratory of Drug Research, CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.

Science (New York, N.Y.)

|April 24, 2020

概括

针对SARS-CoV-2主要蛋白酶 (M^pro) 的两种新型化合物显示出强大的抗病毒活性,并有望作为药物候选物. 结构分析显示共价结合,支持它们对抗COVID-19感染的有效性.

科学领域:

病毒学和药物发现
结构生物学
医学化学

背景情况:

严重急性呼吸道综合征冠状病毒2 (SARS-CoV-2) 是导致COVID-19大流行的原因.
SARS-CoV-2 主蛋白酶 (M^pro) 对于病毒复制和转录至关重要,使其成为关键的药物标.

研究的目的:

设计和合成针对SARS-CoV-2 M^pro的新型化合物.
评估这些化合物的抗病毒活性和药物动力学特性.

主要方法:

设计和合成两个化合物,11a和11b.
在体外对抗SARS-CoV-2 M^pro和抗SARS-CoV-2感染的抑制活性进行评估.
用X射线结晶学来确定M^pro的化合物11a和11b的结合模式,分辨率为1.5安格斯特罗姆.
在体内药理动力学研究和化合物的毒性评估.

主要成果:

化合物11a和11b对SARS-CoV-2 M^pro和强大的抗SARS-CoV-2感染活性表现出极好的抑制活性.
X射线晶体结构显示,11a和11b的基团与M^pro的145基团结合.
这两种化合物均表现出良好的体内药动力学特性,其中化合物11a具有较低的毒性.

结论:

化合物11a和11b是SARS-CoV-2 M^pro的有效抑制剂.
观察到的共价结合机制和有希望的药物动力学特征表明这些化合物是治疗COVID-19的潜在药物候选物.

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