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Potential COVID-19 papain-like protease PLpro inhibitors: repurposing FDA-approved drugs.

ABSTRACT: Using the crystal structure of SARS-CoV-2 papain-like protease (PLpro) as a template, we developed a pharmacophore model of functional centers of the PLpro inhibitor-binding pocket. With this model, we conducted data mining of the conformational database of FDA-approved drugs. This search identified 147 compounds that can be potential inhibitors of SARS-CoV-2 PLpro. The conformations of these compounds underwent 3D fingerprint similarity clusterization, followed by docking of possible conformers to the binding pocket of PLpro. Docking of random compounds to the binding pocket of protease was also done for comparison. Free energies of the docking interaction for the selected compounds were lower than for random compounds. The drug list obtained includes inhibitors of HIV, hepatitis C, and cytomegalovirus (CMV), as well as a set of drugs that have demonstrated some activity in MERS, SARS-CoV, and SARS-CoV-2 therapy. We recommend testing of the selected compounds for treatment of COVID-19.

SUBMITTER: Kouznetsova VL

PROVIDER: S-EPMC7505060 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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Potential COVID-19 papain-like protease PLpro inhibitors: repurposing FDA-approved drugs.

Kouznetsova Valentina L VL Zhang Aidan A Tatineni Mahidhar M Miller Mark A MA Tsigelny Igor F IF

PeerJ 20200918

Using the crystal structure of SARS-CoV-2 papain-like protease (PLpro) as a template, we developed a pharmacophore model of functional centers of the PLpro inhibitor-binding pocket. With this model, we conducted data mining of the conformational database of FDA-approved drugs. This search identified 147 compounds that can be potential inhibitors of SARS-CoV-2 PLpro. The conformations of these compounds underwent 3D fingerprint similarity clusterization, followed ...[more]

PMID: 32999768

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Potential COVID-19 papain-like protease PLpro inhibitors: repurposing FDA-approved drugs.

Publications

Potential COVID-19 papain-like protease PL<sup>pro</sup> inhibitors: repurposing FDA-approved drugs.

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