THEORETICAL ANALYSIS OF THE RELATIONSHIP BETWEEN THE ELECTRONIC STRUCTURE AND ITS INHIBITORY ACTION IN THE P2X7R RECEPTOR OF A SERIES OF 2-HYDROXY-1,4-NAPHTHOQUINONES DERIVATIVES

ABSTRACT In this work, a theoretical study of the relationship between the electronic structure and the activity of the P2X7R receptor from 2-hydroxy-1,4-naphthoquinone derivatives, using the KPG method, was performed. The electronic structure of the molecules was calculated at level B3LYP / 6-31G (...

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Autores principales:	Soloaga Ardiles,Carlos, Cárcamo Vega,José
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2018
Materias:	P2X7R receptor 2-hydoxy-1,4-naphthaquinones derivatives KPG method (QSAR)
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000404205
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spelling	oai:scielo:S0717-970720180004042052019-02-07THEORETICAL ANALYSIS OF THE RELATIONSHIP BETWEEN THE ELECTRONIC STRUCTURE AND ITS INHIBITORY ACTION IN THE P2X7R RECEPTOR OF A SERIES OF 2-HYDROXY-1,4-NAPHTHOQUINONES DERIVATIVESSoloaga Ardiles,CarlosCárcamo Vega,José P2X7R receptor 2-hydoxy-1,4-naphthaquinones derivatives KPG method (QSAR) ABSTRACT In this work, a theoretical study of the relationship between the electronic structure and the activity of the P2X7R receptor from 2-hydroxy-1,4-naphthoquinone derivatives, using the KPG method, was performed. The electronic structure of the molecules was calculated at level B3LYP / 6-31G (d, p) with full geometry optimization. A statistically significant equation was obtained by relating the variation of biological activity with the variation of a set of indices of local atomic reactivity. Based on the analysis of the results, a two-dimensional pharmacophore was proposed.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.63 n.4 20182018-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000404205en10.4067/S0717-97072018000404205
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	P2X7R receptor 2-hydoxy-1,4-naphthaquinones derivatives KPG method (QSAR)
spellingShingle	P2X7R receptor 2-hydoxy-1,4-naphthaquinones derivatives KPG method (QSAR) Soloaga Ardiles,Carlos Cárcamo Vega,José THEORETICAL ANALYSIS OF THE RELATIONSHIP BETWEEN THE ELECTRONIC STRUCTURE AND ITS INHIBITORY ACTION IN THE P2X7R RECEPTOR OF A SERIES OF 2-HYDROXY-1,4-NAPHTHOQUINONES DERIVATIVES
description	ABSTRACT In this work, a theoretical study of the relationship between the electronic structure and the activity of the P2X7R receptor from 2-hydroxy-1,4-naphthoquinone derivatives, using the KPG method, was performed. The electronic structure of the molecules was calculated at level B3LYP / 6-31G (d, p) with full geometry optimization. A statistically significant equation was obtained by relating the variation of biological activity with the variation of a set of indices of local atomic reactivity. Based on the analysis of the results, a two-dimensional pharmacophore was proposed.
author	Soloaga Ardiles,Carlos Cárcamo Vega,José
author_facet	Soloaga Ardiles,Carlos Cárcamo Vega,José
author_sort	Soloaga Ardiles,Carlos
title	THEORETICAL ANALYSIS OF THE RELATIONSHIP BETWEEN THE ELECTRONIC STRUCTURE AND ITS INHIBITORY ACTION IN THE P2X7R RECEPTOR OF A SERIES OF 2-HYDROXY-1,4-NAPHTHOQUINONES DERIVATIVES
title_short	THEORETICAL ANALYSIS OF THE RELATIONSHIP BETWEEN THE ELECTRONIC STRUCTURE AND ITS INHIBITORY ACTION IN THE P2X7R RECEPTOR OF A SERIES OF 2-HYDROXY-1,4-NAPHTHOQUINONES DERIVATIVES
title_full	THEORETICAL ANALYSIS OF THE RELATIONSHIP BETWEEN THE ELECTRONIC STRUCTURE AND ITS INHIBITORY ACTION IN THE P2X7R RECEPTOR OF A SERIES OF 2-HYDROXY-1,4-NAPHTHOQUINONES DERIVATIVES
title_fullStr	THEORETICAL ANALYSIS OF THE RELATIONSHIP BETWEEN THE ELECTRONIC STRUCTURE AND ITS INHIBITORY ACTION IN THE P2X7R RECEPTOR OF A SERIES OF 2-HYDROXY-1,4-NAPHTHOQUINONES DERIVATIVES
title_full_unstemmed	THEORETICAL ANALYSIS OF THE RELATIONSHIP BETWEEN THE ELECTRONIC STRUCTURE AND ITS INHIBITORY ACTION IN THE P2X7R RECEPTOR OF A SERIES OF 2-HYDROXY-1,4-NAPHTHOQUINONES DERIVATIVES
title_sort	theoretical analysis of the relationship between the electronic structure and its inhibitory action in the p2x7r receptor of a series of 2-hydroxy-1,4-naphthoquinones derivatives
publisher	Sociedad Chilena de Química
publishDate	2018
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000404205
work_keys_str_mv	AT soloagaardilescarlos theoreticalanalysisoftherelationshipbetweentheelectronicstructureanditsinhibitoryactioninthep2x7rreceptorofaseriesof2hydroxy14naphthoquinonesderivatives AT carcamovegajose theoreticalanalysisoftherelationshipbetweentheelectronicstructureanditsinhibitoryactioninthep2x7rreceptorofaseriesof2hydroxy14naphthoquinonesderivatives
_version_	1714200931818536960

THEORETICAL ANALYSIS OF THE RELATIONSHIP BETWEEN THE ELECTRONIC STRUCTURE AND ITS INHIBITORY ACTION IN THE P2X7R RECEPTOR OF A SERIES OF 2-HYDROXY-1,4-NAPHTHOQUINONES DERIVATIVES

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