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Identification of COVID-19 virus Mpro protease inhibitors by drug replenishment

  • Funded by National Institute of Health Carlos III [El Instituto de Salud Carlos III] (ISCIII)
  • Total publications:0 publications

Grant number: COV20_00052

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Key facts

  • Disease

    COVID-19

  • Funder

    National Institute of Health Carlos III [El Instituto de Salud Carlos III] (ISCIII)

  • Principal Investigator

    Juan Jesus Perez Gonzalez

  • Research Location

    Spain

  • Lead Research Institution

    Universidad Politecnica de Catalunya

  • Research Priority Alignment

    N/A

  • Research Category

    Therapeutics research, development and implementation

  • Research Subcategory

    Pre-clinical studies

  • Special Interest Tags

    N/A

  • Study Type

    Non-Clinical

  • Clinical Trial Details

    N/A

  • Broad Policy Alignment

    Pending

  • Age Group

    Not Applicable

  • Vulnerable Population

    Not applicable

  • Occupations of Interest

    Not applicable

Abstract

The project aims to discover inhibitors of the SARS-CoV-2 virus Mpro protease by reprovisioning drugs as new antiviral agents. For this, computer-aided drug design methods will be used. The process includes the preparation of the target structure by molecular dynamics, molecular screening using a molecular anchoring algorithm and the calculation of the free energy of binding of the best ligands. To carry out the virtual screening, databases of molecules approved as therapeutic agents and natural products will be used. The end result will be an affinity-ordered list of various molecules that can be tested in vitro.