Structure-based drug repositioning: Potential and limits

Semin Cancer Biol. 2021 Jan:68:192-198. doi: 10.1016/j.semcancer.2020.01.010. Epub 2020 Feb 4.

Abstract

Drug repositioning, the assignment of new therapeutic purposes to known drugs, is an established strategy with many repurposed drugs on the market and many more at experimental stage. We review three use cases, a herpes drug with benefits in cancer, a cancer drug with potential in autoimmune disease, and a selective and an unspecific drug binding the same target (GPCR). We explore these use cases from a structural point of view focusing on a deep understanding of the underlying drug-target interactions. We review tools and data needed for such a drug-centric structural repositioning approach. Finally, we show that the availability of data on targets is an important limiting factor to realize the full potential of structural drug-repositioning.

Keywords: Drug repositioning; Repurposed drugs; Structure-based screening.

Publication types

  • Review

MeSH terms

  • Animals
  • Antineoplastic Agents / chemistry*
  • Antineoplastic Agents / therapeutic use*
  • Antiviral Agents / therapeutic use*
  • Autoimmune Diseases / drug therapy*
  • Drug Discovery
  • Drug Repositioning / methods*
  • Humans
  • Neoplasms / drug therapy*
  • Receptors, G-Protein-Coupled / antagonists & inhibitors*

Substances

  • Antineoplastic Agents
  • Antiviral Agents
  • Receptors, G-Protein-Coupled