TITLE:
Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP
AUTHORS:
Josette Weinberg, Dan A. Lerner
KEYWORDS:
ATP; 5-HTP; Density Functional Theory (DFT); NBO
JOURNAL NAME:
Computational Chemistry,
Vol.1 No.1,
October
29,
2013
ABSTRACT: 5-HTP (5-Hydroxytryptophan), is the precursor of the neurotransmitter serotonin. Molecular parameters (interatomic distances and angles, total atomic charge, dipole moments) of 5-HTP (5-Hydroxytryptophan) and ATP (Adenosine triphosphate), and of their possible complex, including its heat of formation, have been computed in an ab initio study involving DFT calculations. The 6-31G* basis set and the B3LYP functional were employed. The aim of this study is to emphasize by DFT calculation the possible existence of a complex between ATP and 5-HTP that may have the properties of a new drug. A Natural Bond Orbital analysis description offers supplementary details for the structure of the molecular units and their interaction.