Work

Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP

Year: 2013

Type: article

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.

Source: Computational Chemistry

DOI: 10.4236/cc.2013.11001

Authors: Josette Weinberg, Dan A. Lerner

Institutions: Romanian Academy, École Nationale Supérieure de Chimie de Montpellier, Centre National de la Recherche Scientifique, École Normale Supérieure - PSL, Institut Charles Gerhardt Montpellier

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: diamond

OpenAlex ID: W2012844329

FWCI: 2.742

Cites: 17

Cited by: 32

Related to: 10