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Identification of known drugs as potential SARS-CoV-2 Mpro inhibitors using ligand- and structure-based virtual screening.

ABSTRACT: Background: The new coronavirus pandemic has had a significant impact worldwide, and therapeutic treatment for this viral infection is being strongly pursued. Efforts have been undertaken by medicinal chemists to discover molecules or known drugs that may be effective in COVID-19 treatment - in particular, targeting the main protease (Mpro) of the virus. Materials & methods: We have employed an innovative strategy - application of ligand- and structure-based virtual screening - using a special compilation of an approved and diverse set of SARS-CoV-2 crystallographic complexes that was recently published. Results and conclusion: We identified seven drugs with different original indications that might act as potential Mpro inhibitors and may be preferable to other drugs that have been repurposed. These drugs will be experimentally tested to confirm their potential Mpro inhibition and thus their effectiveness against COVID-19.

SUBMITTER: Federico LB 

PROVIDER: S-EPMC8240648 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature

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Identification of known drugs as potential SARS-CoV-2 Mpro inhibitors using ligand- and structure-based virtual screening.

Federico Leonardo Bruno LB   Silva Guilherme Martins GM   da Silva Hage-Melim Lorane Izabel LI   Gomes Suzane Quintana SQ   Barcelos Mariana Pegrucci MP   Galindo Francischini Isaque Antônio IA   Tomich de Paula da Silva Carlos Henrique CH  

Future medicinal chemistry 20210625 16

<b>Background:</b> The new coronavirus pandemic has had a significant impact worldwide, and therapeutic treatment for this viral infection is being strongly pursued. Efforts have been undertaken by medicinal chemists to discover molecules or known drugs that may be effective in COVID-19 treatment - in particular, targeting the main protease (Mpro) of the virus. <b>Materials & methods:</b> We have employed an innovative strategy - application of ligand- and structure-based virtual screening - usi  ...[more]

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