Abstract:Using the crystal structure of SARS-CoV-2 papain-like protease (PL pro) as a template, we developed a pharmacophore model of functional centers of the PL pro inhibitor-binding pocket. With this model, we conducted data mining of the conformational database of FDAapproved drugs. This search identified 147 compounds that can be potential inhibitors of SARS-CoV-2 PL pro. The conformations of these compounds underwent 3D fingerprint similarity clusterization, followed by docking of possible conformers to the bindi… Show more
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