Structure-based drug repurposing against COVID-19 and emerging infectious diseases: methods, resources and discoveries

Brief Bioinform. 2021 Nov 5;22(6):bbab113. doi: 10.1093/bib/bbab113.

Abstract

To attain promising pharmacotherapies, researchers have applied drug repurposing (DR) techniques to discover the candidate medicines to combat the coronavirus disease 2019 (COVID-19) outbreak. Although many DR approaches have been introduced for treating different diseases, only structure-based DR (SBDR) methods can be employed as the first therapeutic option against the COVID-19 pandemic because they rely on the rudimentary information about the diseases such as the sequence of the severe acute respiratory syndrome coronavirus 2 genome. Hence, to try out new treatments for the disease, the first attempts have been made based on the SBDR methods which seem to be among the proper choices for discovering the potential medications against the emerging and re-emerging infectious diseases. Given the importance of SBDR approaches, in the present review, well-known SBDR methods are summarized, and their merits are investigated. Then, the databases and software applications, utilized for repurposing the drugs against COVID-19, are introduced. Besides, the identified drugs are categorized based on their targets. Finally, a comparison is made between the SBDR approaches and other DR methods, and some possible future directions are proposed.

Keywords: COVID-19; SARS-CoV-2; drug repurposing; emerging diseases; structure-based methods.

MeSH terms

  • Antiviral Agents / chemistry*
  • Antiviral Agents / therapeutic use
  • COVID-19 / drug therapy*
  • COVID-19 / virology
  • Drug Repositioning*
  • Humans
  • Pandemics
  • SARS-CoV-2 / chemistry
  • SARS-CoV-2 / drug effects*
  • SARS-CoV-2 / pathogenicity

Substances

  • Antiviral Agents