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

Josette Weinberg; Dan A. Lerner

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

机译：5-HTP的理论研究。 5-HTP与ATP络合产生的潜在新药

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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.

机译：5-HTP（5-羟色氨酸）是神经递质5-羟色胺的前体。从头算出了5-HTP（5-羟色氨酸）和ATP（三磷酸腺苷）的分子参数（原子间距离和角度，总原子电荷，偶极矩），以及它们的可能络合物（包括其形成热）。涉及DFT计算的研究。使用了6-31G *基础集和B3LYP功能。这项研究的目的是通过DFT计算来强调ATP和5-HTP之间可能具有新药特性的复合物的可能存在。自然键轨道分析说明提供了分子单元结构及其相互作用的补充详细信息。

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《Computational Chemistry》 |2013年第1期|共4页
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Josette Weinberg; Dan A. Lerner;
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中图分类物理化学（理论化学）、化学物理学;
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1. Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation [J] . Dan A. Lerner, Constantin Balaceanu-Stolnici, Josette Weinberg, Computational Chemistry . 2015,第1期

机译：5-HTP与ATP和DHEA之间的分子复合物的计算研究。这种复合作用导致的潜在新药
2. THEORETICAL STUDY OF DHEA. A POSSIBLE NEW DRUG FROM A COMPLEX BETWEEN DHEA AND 5-HTP [J] . Josette WEINBERG, Dan A. LERNER, Constantin BALACEANU-STOLNICI Revue roumaine de chimie . 2012,第7a8期

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7. Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP [O] . Josette Weinberg, Dan A. Lerner 2013

机译：5-HTP的理论研究。潜在的新药物由5-HTP与ATP的络合产生

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

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