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Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP
“Ilie Murgulescu” Physical Chemistry Institute of the Romanian Academy, Bucharest, Romania
Institut Charles Gerhardt Mont- pellier, UMR 5253 CNRS-UM2-ENSCM-UM1, Matériaux Avancés pour la Catalyse et la Santé, ENSCM, Montpellier, France.
- 1 “Ilie Murgulescu” Physical Chemistry Institute of the Romanian Academy, Bucharest, Romania
- 2 Institut Charles Gerhardt Mont- pellier, UMR 5253 CNRS-UM2-ENSCM-UM1, Matériaux Avancés pour la Catalyse et la Santé, ENSCM, Montpellier, France.
Computational Chemistry·Volume 01, Issue 1·Pages 1–4·Published 29 October 2013·DOI10.4236/cc.2013.11001
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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.
KeywordsATP5-HTPDensity Functional Theory (DFT)NBO
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