潜在 SARS-CoV-2 木瓜蛋白酶样蛋白酶抑制剂的分子对接。
Molecular docking of potential SARS-CoV-2 papain-like protease inhibitors.
机构信息
Department of Laboratory Medicine, The First Affiliated Hospital of Shandong First Medical University, Jinan, China; Institute of Basic Medicine, Shandong First Medical University and Shandong Academy of Medical Sciences, Jinan, China; Science and Technology Innovation Center, Shandong First Medical University & Shandong Academy of Medical Sciences, Jinan, China.
Department of Laboratory Medicine, The First Affiliated Hospital of Shandong First Medical University, Jinan, China; Institute of Basic Medicine, Shandong First Medical University and Shandong Academy of Medical Sciences, Jinan, China; Science and Technology Innovation Center, Shandong First Medical University & Shandong Academy of Medical Sciences, Jinan, China.
出版信息
Biochem Biophys Res Commun. 2021 Jan 29;538:72-79. doi: 10.1016/j.bbrc.2020.11.083. Epub 2020 Nov 28.
SARS-CoV-2 papain-like protease is considered as an important potential target for anti-SARS-CoV-2 drug discovery due to its crucial roles in viral spread and innate immunity. Here, we have utilized an in silico molecular docking approach to identify the possible inhibitors of the SARS-CoV-2 papain-like protease, by screening 21 antiviral, antifungal and anticancer compounds. Among them, Neobavaisoflavone has the highest binding energy for SARS-CoV-2 papain-like protease. These molecules could bind near the SARS-CoV-2 papain-like protease crucial catalytic triad, ubiquitination and ISGylation residues: Trp106, Asn109, Cys111, Met208, Lys232, Pro247, Tyr268, Gln269, His272, Asp286 and Thr301. Because blocking the papain-like protease is an important strategy in fighting against viruses, these compounds might be promising candidates for therapeutic intervention against COVID-19.
SARS-CoV-2 木瓜蛋白酶样蛋白酶被认为是抗 SARS-CoV-2 药物发现的重要潜在靶点，因为它在病毒传播和先天免疫中起着关键作用。在这里，我们通过筛选 21 种抗病毒、抗真菌和抗癌化合物，利用计算机分子对接方法来识别 SARS-CoV-2 木瓜蛋白酶样蛋白酶的可能抑制剂。其中，新巴西紫檀素对 SARS-CoV-2 木瓜蛋白酶样蛋白酶具有最高的结合能。这些分子可以结合在 SARS-CoV-2 木瓜蛋白酶样蛋白酶关键的催化三联体、泛素化和 ISG 化残基附近：Trp106、Asn109、Cys111、Met208、Lys232、Pro247、Tyr268、Gln269、His272、Asp286 和 Thr301。由于阻断木瓜蛋白酶样蛋白酶是对抗病毒的重要策略，这些化合物可能是治疗 COVID-19 的有前途的候选药物。
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