Poster Presenter

Theoretical Study of DHEA. The Complex Between DHEA and 5-HTP Like A New Drug In Therapy Of Depressive Diseases
Adrian Beteringhe, Josette Weinberg and Dan A. Lernerb
Romania

Molecular parameters (interatomic distances and angles, total atomic charges, dipole moments) of DHEA (Dehydroepiandrosterone), 5-HTP (5-hydroxytryptophan) and of their possible complex including its heat of formation, have been computed in an ab-initio comparative study involving HF and DFT calculations. The 6-31G* basis set and the B3LYP functional were employed. The aim of this study is to emphasize the possible existence of a complex between DHEA and 5-HTP that may have the properties of a new drug. A Natural Bond Orbital analysis (NBO) description offers supplementary details for the structure of the molecular units and their interaction.