THE STRUCTURE, PROTON AFFINITY, ELECTROSTATIC PROPERTIESAND ITS RELATION TO BIOLOGICAL ACTIVITY OFCOCAINE AND ITS DERIVATIVES.
Theoretical studies based on Hartree-Fock (HF) and Density FunctionalTheory (with the hybrid functional B3LYP) methods using a 6-31G basis set wereused for (-)cocaine derivatives. Mulliken charges and proton affinities of selectedatoms have been computed at the DFT level of theory for structures of moleculesoptimized at the HF level. The unequivocal relations have been found between protona f f i n i t i e s and available experimental data. The existence of at least two binding sitesbetween active cocaine derivatives and the dopamine transporter has been confirmed.