Abstract :
In this study, certain theoretical properties, such as selected bond lengths,bond and dihedral angles, energies, Mulliken atomic charges, dipole moments and geometries for aliphatic (putrescine, cadaverine, spermine, spermidine), aromatic (tyramine, phenylethylamine) and heterocyclic (histamine, tryptamine) biogenic amines and certain interacted biogenic amines (concerning molecular interactions between histamine and aliphatic amines) in aqueous and gas phases have been calculated by GAUSSIAN 09 programs and DFT method at the basis set B3LYP. The stabilities of the interacted biogenic amines were then investigated with those of concerning biogenic amines and those experimental results by comparatively to ascertain any possible correlation. The best reactive molecules are putrescine and cadaverine depending on their Gibbs Free Energies in aqueous and gas phases. These interacted molecules have also most reactivity regarding the interaction energies between histamine and the above two molecules. All the negative Gibbs Free Energies of the interacted molecules showed that these interactions are spontaneous. Nucleophilicity values in the aqueous and gas phases confirmed these interactions. The selected bond lengths and angles, dihedral angles and atomic charges for the interacted biogenic amines are different from their own molecules that explain the possible binding.
NaturalLanguageKeyword :
Biogenic amines , Theoretical calculation , DFT , B3LYP , Biogenic amine interaction
