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...

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Autores principales:	Guillermo Goode-Romero, Ulrika Winnberg, Laura Domínguez, Ilich A. Ibarra, Rubicelia Vargas, Elisabeth Winnberg, Ana Martínez
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/52785ba511ce44758ea33419ca2184a7
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spelling	oai:doaj.org-article:52785ba511ce44758ea33419ca2184a72021-12-02T12:33:14ZNew information of dopaminergic agents based on quantum chemistry calculations10.1038/s41598-020-78446-42045-2322https://doaj.org/article/52785ba511ce44758ea33419ca2184a72020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-78446-4https://doaj.org/toc/2045-2322Abstract 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.Guillermo Goode-RomeroUlrika WinnbergLaura DomínguezIlich A. IbarraRubicelia VargasElisabeth WinnbergAna MartínezNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-13 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Guillermo Goode-Romero Ulrika Winnberg Laura Domínguez Ilich A. Ibarra Rubicelia Vargas Elisabeth Winnberg Ana Martínez New information of dopaminergic agents based on quantum chemistry calculations
description	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.
format	article
author	Guillermo Goode-Romero Ulrika Winnberg Laura Domínguez Ilich A. Ibarra Rubicelia Vargas Elisabeth Winnberg Ana Martínez
author_facet	Guillermo Goode-Romero Ulrika Winnberg Laura Domínguez Ilich A. Ibarra Rubicelia Vargas Elisabeth Winnberg Ana Martínez
author_sort	Guillermo Goode-Romero
title	New information of dopaminergic agents based on quantum chemistry calculations
title_short	New information of dopaminergic agents based on quantum chemistry calculations
title_full	New information of dopaminergic agents based on quantum chemistry calculations
title_fullStr	New information of dopaminergic agents based on quantum chemistry calculations
title_full_unstemmed	New information of dopaminergic agents based on quantum chemistry calculations
title_sort	new information of dopaminergic agents based on quantum chemistry calculations
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/52785ba511ce44758ea33419ca2184a7
work_keys_str_mv	AT guillermogooderomero newinformationofdopaminergicagentsbasedonquantumchemistrycalculations AT ulrikawinnberg newinformationofdopaminergicagentsbasedonquantumchemistrycalculations AT lauradominguez newinformationofdopaminergicagentsbasedonquantumchemistrycalculations AT ilichaibarra newinformationofdopaminergicagentsbasedonquantumchemistrycalculations AT rubiceliavargas newinformationofdopaminergicagentsbasedonquantumchemistrycalculations AT elisabethwinnberg newinformationofdopaminergicagentsbasedonquantumchemistrycalculations AT anamartinez newinformationofdopaminergicagentsbasedonquantumchemistrycalculations
_version_	1718393857828192256

New information of dopaminergic agents based on quantum chemistry calculations

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