Abstract
Molecular parameters (interatomic distances and angles, total atomic charge, dipole moments) for cholesterol, for the two isomers of 2-PAM (ee-PAM and ze-PAM) and for their putative electrostatic complexes with the former, have been computed in an ab-initio comparative study involving HF, MP2 and B3LYP calculations. Interest for such a study comes from the potential role of cholesterol to assist in the cell membrane translocation of the very polar PAM, an efficient antidote against organophosphate intoxication, if the latter happens to be complexed to cholesterol at the water-lipid membrane interface. For all calculations the results point to the formation of a weak complex, as shown by the computed heats of formation. It appears also that a weak intramolecular H-bond should be present in the ze-PAM isomer