New information of dopaminergic agents based on quantum chemistry calculations.

Abstract:

:Dopamine is an important neurotransmitter that plays a key role in a wide range of both locomotive and cognitive functions in humans. Disturbances on the dopaminergic system cause, among others, psychosis, Parkinson's disease and Huntington's disease. Antipsychotics are drugs that interact primarily with the dopamine receptors and are thus important for the control of psychosis and related disorders. These drugs function as agonists or antagonists and are classified as such in the literature. However, there is still much to learn about the underlying mechanism of action of these drugs. The goal of this investigation is to analyze the intrinsic chemical reactivity, more specifically, the electron donor-acceptor capacity of 217 molecules used as dopaminergic substances, particularly focusing on drugs used to treat psychosis. We analyzed 86 molecules categorized as agonists and 131 molecules classified as antagonists, applying Density Functional Theory calculations. Results show that most of the agonists are electron donors, as is dopamine, whereas most of the antagonists are electron acceptors. Therefore, a new characterization based on the electron transfer capacity is proposed in this study. This new classification can guide the clinical decision-making process based on the physiopathological knowledge of the dopaminergic diseases.

journal_name

Sci Rep

journal_title

Scientific reports

authors

Goode-Romero G,Winnberg U,Domínguez L,Ibarra IA,Vargas R,Winnberg E,Martínez A

doi

10.1038/s41598-020-78446-4

subject

Has Abstract

pub_date

2020-12-09 00:00:00

pages

21581

issue

1

issn

2045-2322

pii

10.1038/s41598-020-78446-4

journal_volume

10

pub_type

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