Virtual screening of approved clinic drugs with main protease (3CLpro) reveals potential inhibitory effects on SARS-CoV-2.
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ABSTRACT:
SUBMITTER: Wang Q
PROVIDER: S-EPMC7544985 | biostudies-literature | 2020 Sep
REPOSITORIES: biostudies-literature
Publications
Virtual screening of approved clinic drugs with main protease (3CL<sup>pro</sup>) reveals potential inhibitory effects on SARS-CoV-2.
Wang Qiang Q Zhao Ying Y Chen Xiaojia X Hong An A
Journal of biomolecular structure & dynamics 20200910 2
3CL<sup>pro</sup> 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<sup>pro</sup> active sites. These findings showed that there were potential drugs that inhibit SARS-Cov-2's 3CL<sup>pro</sup> in the current clinical drug library, and t ...[more]
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