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000482633 0247_ $$2doi$$a10.1101/2020.11.12.378422
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000482633 1001_ $$0P:(DE-H253)PIP1082033$$aGünther, Sebastian$$b0$$eCorresponding author
000482633 245__ $$aInhibition of SARS-CoV-2 main protease by allosteric drug-binding
000482633 260__ $$c2020
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000482633 520__ $$aThe coronavirus disease (COVID-19) caused by SARS-CoV-2 is creating tremendous health problems and economical challenges for mankind. To date, no effective drug is available to directly treat the disease and prevent virus spreading. In a search for a drug against COVID-19, we have performed a massive X-ray crystallographic screen of two repurposing drug libraries against the SARS-CoV-2 main protease (Mpro), which is essential for the virus replication and, thus, a potent drug target. In contrast to commonly applied X-ray fragment screening experiments with molecules of low complexity, our screen tested already approved drugs and drugs in clinical trials. From the three-dimensional protein structures, we identified 37 compounds binding to M$^{pro}$. In subsequent cell-based viral reduction assays, one peptidomimetic and five non-peptidic compounds showed antiviral activity at non-toxic concentrations. We identified two allosteric binding sites representing attractive targets for drug development against SARS-CoV-2.
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