利用主要蛋白酶（3CL）对已批准临床药物进行虚拟筛选，揭示了其对 SARS-CoV-2 的潜在抑制作用。
Virtual screening of approved clinic drugs with main protease (3CL) reveals potential inhibitory effects on SARS-CoV-2.
机构信息
Institute of Biomedicine & Department of cell Biology, Jinan University, Guangzhou, China.
National Engineering Research Center of Genetic Medicine, Guangzhou, China.
出版信息
J Biomol Struct Dyn. 2022 Feb;40(2):685-695. doi: 10.1080/07391102.2020.1817786. Epub 2020 Sep 10.
Abstract
3CL is the main protease of the novel coronavirus (SARS-CoV-2) responsible for their intracellular duplication. Based on virtual screening technology and molecular dynamics simulation, we found 23 approved clinical drugs such as Viomycin, Capastat, Carfilzomib and Saquinavir, which showed high affinity with the 3CL active sites. These findings showed that there were potential drugs that inhibit SARS-Cov-2's 3CL in the current clinical drug library, and these drugs can be further tested or chemically modified for the treatment of COVID-19.Communicated by Ramaswamy H. Sarma.
摘要
3CL 是新型冠状病毒（SARS-CoV-2）的主要蛋白酶，负责其细胞内复制。基于虚拟筛选技术和分子动力学模拟，我们发现了 23 种已批准的临床药物，如威霉素、卡培他滨、卡非佐米和沙奎那韦，它们与 3CL 活性位点具有高亲和力。这些发现表明，当前临床药物库中存在潜在的抑制 SARS-CoV-2 3CL 的药物，这些药物可以进一步进行测试或化学修饰，用于治疗 COVID-19。通讯作者是拉玛斯瓦米·H·萨玛。
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