通过虚拟筛选和生化评估发现新型 SARS-CoV-2 主蛋白酶（Mpro）抑制剂。
Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation.
机构信息
State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming, Yunnan, 650201, China; School of Chemical Engineering, Sichuan University of Science & Engineering, 180 Xueyuan Street, Huixing Road, Zigong, Sichuan 643000, China.
CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
出版信息
Bioorg Chem. 2021 May;110:104767. doi: 10.1016/j.bioorg.2021.104767. Epub 2021 Feb 24.
SARS-CoV-2 is the pathogen that caused the global COVID-19 outbreak in 2020. Promising progress has been made in developing vaccines and antiviral drugs. Antivirals medicines are necessary complements of vaccines for post-infection treatment. The main protease (Mpro) is an extremely important protease in the reproduction process of coronaviruses which cleaves pp1ab over more than 11 cleavage sites. In this work, two active main protease inhibitors were found via docking-based virtual screening and bioassay. The IC of compound VS10 was 0.20 μM, and the IC of compound VS12 was 1.89 μM. The finding in this work can be helpful to understand the interactions of main protease and inhibitors. The active candidates could be potential lead compounds for future drug design.
SARS-CoV-2 是导致 2020 年全球 COVID-19 爆发的病原体。在开发疫苗和抗病毒药物方面取得了可喜的进展。抗病毒药物是感染后治疗疫苗的必要补充。主要蛋白酶（Mpro）是冠状病毒繁殖过程中极其重要的蛋白酶，可在超过 11 个切割位点上切割 pp1ab。在这项工作中，通过基于对接的虚拟筛选和生物测定发现了两种有效的主要蛋白酶抑制剂。化合物 VS10 的 IC 为 0.20 μM，化合物 VS12 的 IC 为 1.89 μM。这项工作的发现有助于了解主要蛋白酶和抑制剂的相互作用。活性候选物可能成为未来药物设计的潜在先导化合物。
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