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

• 作者: Dan A. Lerner Josette Weinberg
• 来源期刊: 计算化学(英文)
• 学科: 化学
• 关键词: ATP 5-HTP Density Functional Theory (DFT) NBO
• 年，卷（期）: 2013,（1）
• 页码范围: 1-4
• 页数: 4页
• 分类号: O6

摘要

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.