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

  • Jorge Galvez Unidad de Diseño de Fármacos y Topología Molecular, Departamento de Química-Física, Universidad de Valencia, Valencia, España.
  • Riccardo Zanni Unidad de Microbiología y Patología de Plantas (CSIC-UMA), Departamento de Microbiología, Facultad de Ciencias, Universidad de Málaga, Málaga, España.
  • Maria Galvez-Llompart Instituto de Tecnología Química (UPV-CSIC), Universidad Politécnica de Valencia, Valencia, España.
Keywords: Coronavirus, COVID-19, New drugs, Drugs, Repurposing, Molecular Topology


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 on the market drugs, searching for potential candidates to inhibit 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 stand antibiotics of the macrolide family (azithromycin, clarithromycin and erythromycin among others) could be useful in treating COVID-19 infection.