Halogenation of drugs enhances membrane binding and permeation

Chembiochem. 2004 May 3;5(5):676-84. doi: 10.1002/cbic.200400017.

Abstract

Halogenation of drugs is commonly used to enhance membrane binding and permeation. We quantify the effect of replacing a hydrogen residue by a chlorine or a trifluoromethyl residue in position C-2 of promazine, perazine, and perphenazine analogues. Moreover, we investigate the influence of the position (C-6 and C-7) of residue CF(3) in benzopyranols. The twelve drugs are characterized by surface activity measurements, which yield the cross-sectional area, the air-water partition coefficient, and the critical micelle concentration. By using the first two parameters (A(D) and K(aw)) and the appropriate membrane packing density, the lipid-water partition coefficients, are calculated in excellent agreement with the lipid-water partition coefficients measured by means of isothermal titration calorimetry for small unilamellar vesicles of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine. Replacement of a hydrogen residue by a chlorine and a trifluoromethyl residue enhances the free energy of partitioning into the lipid membrane, on average by deltaG(lw) approximately -1.3 or -4.5 kJ mol(-1), respectively, and the permeability coefficient by a factor of approximately 2 or approximately 9, respectively. Despite exhibiting practically identical hydrophobicities, the two benzopyranol analogues differ in their permeability coefficients by almost an order of magnitude; this is due to their different cross-sectional areas at the air-water and lipid-water interfaces.

MeSH terms

  • Benzopyrans / chemistry
  • Benzopyrans / metabolism
  • Halogens / chemistry*
  • Halogens / metabolism
  • Heterocyclic Compounds, 3-Ring / chemistry*
  • Heterocyclic Compounds, 3-Ring / metabolism
  • Hydrogen-Ion Concentration
  • Membrane Lipids / chemistry*
  • Membrane Lipids / metabolism
  • Micelles
  • Molecular Structure
  • Permeability
  • Pharmaceutical Preparations / chemistry*
  • Pharmaceutical Preparations / metabolism
  • Phenothiazines / chemistry
  • Phenothiazines / metabolism
  • Surface Properties
  • Water / chemistry

Substances

  • Benzopyrans
  • Halogens
  • Heterocyclic Compounds, 3-Ring
  • Membrane Lipids
  • Micelles
  • Pharmaceutical Preparations
  • Phenothiazines
  • Water