title: [Interactions of aluminofluoride complexes (ALFx) with high-energy compounds (ADP, ATP) as revealed by molecular modeling].
abstract: BACKGROUND
  Aluminofluoride complexes (AlFx) are toxic substances at the cellular and subcellular level, apparently implicated in degeneration of the nervous system. The present study focused on direct interactions with A1Fx of two common adenine nucleotides: adenosine diphosphate and adenosine triphosphate, both of which play an important role in many biochemical processes. The aim was to search for interactions between ADP-AlIF and ATP-AlFx complexes depending on the environment of the reaction.
  
  
  METHODS
  Modern HyperChem computer software was used allowing for the computation of heat of formation and bond energy. Results. The strongest bonds in vacuum were calculated for ADP-AIF4 ', ADP-AIF3 and ATP-AlF3. In water, the strongest bonds were found for ADP-AF3 and ATP-AlF3. Due to inhibition of metabolic processes, stable bonds between those molecules are less advantageous than labile ones. Nevertheless, strong bonds seem to be associated with reduced toxicity of AlFx complexes.
authors.affiliation: Katedra i Zakład Patologii Ogólnej Pomorskiej Akademnii Medycznej ul. Powstańców Wlkp. 72, 70-111 Szczecin.
authors.forename: Anna
authors.initials: A
authors.lastname: Szyperska
authors.forename: Zygmunt
authors.initials: Z
authors.lastname: Machoy
authors.forename: Bogusław
authors.initials: B
authors.lastname: Machaliński
mesh_terms: D000244:Adenosine Diphosphate / Q000737:chemistry / Q000378:metabolism*; D000255:Adenosine Triphosphate / Q000737:chemistry / Q000378:metabolism*; D017607:Aluminum Compounds / Q000737:chemistry / Q000378:metabolism*; D003198:Computer Simulation; D004734:Energy Metabolism; D005459:Fluorides / Q000737:chemistry / Q000378:metabolism*; D008956:Models, Chemical; D008958:Models, Molecular; D012984:Software
chemical_list: D017607:Aluminum Compounds; D000244:Adenosine Diphosphate; D000255:Adenosine Triphosphate; D005459:Fluorides; C032311:aluminum fluoride