Drugs Repurposing for Coronavirus Treatment: Computational Study Based On Molecular Topology

Authors

  • Jorge Gálvez Unidad de Diseño de Fármacos y Topología Molecular. Departamento de Química Física. Universidad de Valencia.
  • Riccardo Zanni Unidad de Diseño de Fármacos y Topología Molecular. Departamento de Química Física. Universidad de Valencia. / Unidad de Microbiología y Patología de Plantas (CSIC-UMA). Departamento de Microbiología. Facultad de Ciencias. Universidad de Málaga.
  • María Gálvez-Llompart Unidad de Diseño de Fármacos y Topología Molecular. Departamento de Química Física. Universidad de Valencia. / Instituto de Tecnología Química (UPV-CSIC). Universidad Politécnica de Valencia.

DOI:

https://doi.org/10.46583/nereis_2020.12.591

Keywords:

Coronavirus, COVID-19, New drugs, drugs repurposing, molecular topology

Abstract

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.

References

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/.

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Published

2020-06-26