Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants
Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants
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DOI：
10.1016/j.jpha.2020.03.009
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发表时间：
2020-08-01
影响因子：
8.8
通讯作者：
Chen, Ling-Ling
中科院分区：
文献类型：
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作者：
ul Qamar, Muhammad Tahir;Alqahtani, Safar M.;Chen, Ling-Ling
最近由SARS-CoV-2引起的2019冠状病毒病（COVID-19）大流行引发了全球健康问题。病毒3-糜蛋白酶样半胱氨酸蛋白酶（3CL（pro））控制冠状病毒复制，是其生命周期所必需的。3CL（pro）是在严重急性呼吸综合征冠状病毒（SARS-CoV）和中东呼吸综合征冠状病毒（MERS-CoV）的情况下被证明的药物发现靶标。近年来的研究表明，SARS-CoV-2的基因组序列与SARS-CoV非常相似。因此，在本文中，我们分析了3CL（pro）序列，构建了其3D同源模型，并针对含有32，297种潜在抗病毒植物化学物质/传统中药化合物的药用植物文库对其进行了筛选。我们的分析显示，前九个命中可能作为潜在的抗SARS-CoV-2先导分子，用于进一步优化和药物开发过程以对抗COVID-19。(C)2020西安交通大学。制作和主办：Elsevier B. V.
The recent pandemic of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 has raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CL(pro)) enzyme controls coronavirus replication and is essential for its life cycle. 3CL(pro) is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and Middle East respiratory syndrome coronavirus (MERS-CoV). Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of SARS-CoV. Therefore, herein, we analysed the 3CL(pro) sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds. Our analyses revealed that the top nine hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19. (C) 2020 Xi'an Jiaotong University. Production and hosting by Elsevier B.V.