Mimicking the intramolecular hydrogen bond: synthesis, biological evaluation, and molecular modeling of benzoxazines and quinazolines as potential antimalarial agents

J Med Chem. 2012 Dec 13;55(23):10387-404. doi: 10.1021/jm300831b. Epub 2012 Nov 21.

Abstract

The intramolecular hydrogen bond formed between a protonated amine and a neighboring H-bond acceptor group in the side chain of amodiaquine and isoquine is thought to play an important role in their antimalarial activities. Here we describe isoquine-based compounds in which the intramolecular H-bond is mimicked by a methylene linker. The antimalarial activities of the resulting benzoxazines, their isosteric tetrahydroquinazoline derivatives, and febrifugine-based 1,3-quinazolin-4-ones were examined in vitro (against Plasmodium falciparum ) and in vivo (against Plasmodium berghei ). Compounds 6b,c caused modest inhibition of chloroquine transport via the parasite's "chloroquine resistance transporter" (PfCRT) in a Xenopus laevis oocyte expression system. In silico predictions and experimental evaluation of selected drug-like properties were also performed on compounds 6b,c. Compound 6c emerged from this work as the most promising analogue of the series; it possessed low toxicity and good antimalarial activity when administered orally to P. berghei -infected mice.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Antimalarials / chemistry*
  • Antimalarials / pharmacology*
  • Benzoxazines / chemistry*
  • Benzoxazines / pharmacology*
  • Cell Line
  • Humans
  • Hydrogen Bonding
  • Magnetic Resonance Spectroscopy
  • Mice
  • Models, Molecular
  • Molecular Mimicry
  • Quinazolines / chemistry*
  • Quinazolines / pharmacology*
  • Spectrometry, Mass, Electrospray Ionization

Substances

  • Antimalarials
  • Benzoxazines
  • Quinazolines