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Drug design on the 3CL-pro (Mpro) target protein of SARS-CoV2 using fast switching massively parallel alchemical approaches for absolute binding free energy determination

  • Funded by Partnership for Advanced Computng in Europe (PRACE)
  • Total publications:0 publications

Grant number: unknown

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Key facts

  • Disease

    COVID-19

  • Funder

    Partnership for Advanced Computng in Europe (PRACE)

  • Principal Investigator

    Piero Procacci

  • Research Location

    Italy

  • Lead Research Institution

    University of Florence

  • 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

Drug design on the 3CL-pro (Mpro) target protein of SARS-CoV2 using fast switching massively parallel alchemical approaches for absolute binding free energy determination is led by Prof. Piero Procacci from the University of Florence in Italy and revolves around virtual design of inhibitors against replication of the coronavirus. Inhibitors are small molecule compounds: the weapons of the team to attack the 3CL-pro main protease of the SARS-CoV2. On an HPC system, NS-approach can afford an in-silico measure of any given small molecule compound for 3CL-pro. The project will use available libraries of putative 3CL-pro inhibitors to identify a non-toxic, orally administrable, commercially available or of facile synthesis 3CL-pro inhibitor to timely proceed to the in vitro and in vivo assays. For this innovative drug design, PRACE awarded the project the necessary 20 000 000 core hours on Marconi100, hosted by CINECA, Italy.