Virtual screening of approved clinic drugs with main protease (3CLpro) reveals potential inhibitory effects on SARS-CoV-2

3CLpro 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 3CLpro active sites. These findings showed that there were potential drugs that inhibit SARS-Cov-2's 3CLpro 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

3CLpro（3C样蛋白酶）是新型冠状病毒（SARS-CoV-2）的主要蛋白酶，负责介导该病毒的胞内复制过程。本研究依托虚拟筛选技术与分子动力学模拟，筛选得到23种已获批临床药物，包括紫霉素（Viomycin）、Capastat、卡非佐米（Carfilzomib）与沙奎那韦（Saquinavir）等，上述药物可与3CLpro的活性位点形成高亲和力结合。研究结果显示，现有临床药物库中存在可抑制SARS-CoV-2 3CLpro的潜在候选药物，此类药物可进一步开展相关测试或进行化学修饰，以用于新型冠状病毒肺炎（COVID-19）的治疗。本文由Ramaswamy H. Sarma转交。