Drugs repurposing for coronavirus treatmentcomputational study based on molecular topology

  1. Jorge Gálvez 1
  2. Riccardo Zanni 2
  3. María Gálvez-Llompart 3
  1. 1 Universitat de València
    info

    Universitat de València

    Valencia, España

    ROR https://ror.org/043nxc105

  2. 2 Universidad de Málaga
    info

    Universidad de Málaga

    Málaga, España

    ROR https://ror.org/036b2ww28

  3. 3 Universidad Politécnica de Valencia
    info

    Universidad Politécnica de Valencia

    Valencia, España

    ROR https://ror.org/01460j859

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Revista:
Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación

ISSN: 1888-8550

Año de publicación: 2020

Número: 12

Páginas: 15-18

Tipo: Artículo

DOI: 10.46583/NEREIS_2020.12.591 DIALNET GOOGLE SCHOLAR lock_openDialnet editor

Otras publicaciones en: Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación

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Resumen

The present communication illustrates the results of a computational study based on molecular topology, focused on the repositioning of drugs to treat the SARS-CoV-2 virus, better known as coronavirus, responsible for the COVID-19 disease. Using lopinavir, a well-known viral protease inhibitor as the reference drug, a mathematical pattern is found allowing the screening of the market drugs, searching for potential candidates to inhibit the said enzyme. This way new possible therapeutic alternatives to fight the coronavirus are found.Results indicate that antivirals such as brecanavir, as well as various groups of drugs, among which are antibiotics of the macrolide family (azithromycin, clarithromycin and erythromycin among others) could be useful in treating COVID-19 infection.

Referencias bibliográficas

  • Galvez J. Molecular Topology and Drug Design Unit. Jorge Galvez Researchgate profile page. Available at: https://www.researchgate.net/profile/Jorge_Galvez2
  • The Protein Data Bank archive (PDB). New Coronavirus Protease Structure Available. Available at: http://www.wwpdb.org/news/news#5e39e03fa5007a04a313edc3
  • CMC-database. Comprehensive Medicinal Chemistry. Available at: http://www.akosgmbh.de/accelrys/databases/cmc-3d.htm
  • DrugBank. Available at: https://www.drugbank.ca/
Fuente de los datos: Dialnet