Discovery of a Series of Macrocycles as Potent Inhibitors of Leishmania Infantum

J Med Chem. 2024 Oct 24;67(20):18170-18193. doi: 10.1021/acs.jmedchem.4c01370. Epub 2024 Oct 8.

Abstract

Macrocycles are prominent among drugs for treatment of infectious disease, with many originating from natural products. Herein we report on the discovery of a series of macrocycles structurally related to the natural product hymenocardine. Members of this series were found to inhibit the growth of Plasmodium falciparum, the parasite responsible for most malaria cases, and of four kinetoplastid parasites. Notably, macrocycles more potent than miltefosine, the only oral drug used for the treatment of the neglected tropical disease visceral leishmaniasis, were identified in a phenotypic screen of Leishmania infantum. In vitro profiling highlighted that potent inhibitors had satisfactory cell permeability with a low efflux ratio, indicating their potential for oral administration, but low solubility and metabolic stability. Analysis of predicted crystal structures suggests that optimization should focus on the reduction of π-π crystal packing interactions to reduce the strong crystalline interactions and improve the solubility of the most potent lead.

MeSH terms

  • Animals
  • Antiprotozoal Agents* / chemical synthesis
  • Antiprotozoal Agents* / chemistry
  • Antiprotozoal Agents* / pharmacology
  • Crystallography, X-Ray
  • Drug Discovery
  • Humans
  • Leishmania infantum* / drug effects
  • Macrocyclic Compounds* / chemical synthesis
  • Macrocyclic Compounds* / chemistry
  • Macrocyclic Compounds* / pharmacology
  • Models, Molecular
  • Parasitic Sensitivity Tests
  • Plasmodium falciparum* / drug effects
  • Solubility
  • Structure-Activity Relationship

Substances

  • Antiprotozoal Agents
  • Macrocyclic Compounds