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E Frisch, D. R. Dennington II, T. A. Keith, A. B. Nielsen and A. J. Holder, “The ‘GaussView 09W’ Version 7.0,” Copyright 1995-2009.

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• 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.