CORRELATION BETWEEN THE ELECTRONIC STRUCTURE OF QUINAZOLINE DERIVATIVES AND THE ACTIVITY OF THE NTR1 RECEPTOR

ABSTRACT The relationship between ectopic neurotensin expression (NTS) and tumor carcinoma invasion has produced studies that point to allosteric modulation of the regular NTR1 receptor. The use of quinazoline-derived drugs has shown excellent results in the regulation of the biological process ment...

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Autores principales:	Soloaga Ardiles,Carlos, Castro Rodriguez,Cristian, Surco Luque,Julio
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2020
Materias:	NTR1 receptor quinazoline derivatives KPG method (QSAR)
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000104686
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spelling	oai:scielo:S0717-970720200001046862020-04-16CORRELATION BETWEEN THE ELECTRONIC STRUCTURE OF QUINAZOLINE DERIVATIVES AND THE ACTIVITY OF THE NTR1 RECEPTORSoloaga Ardiles,CarlosCastro Rodriguez,CristianSurco Luque,Julio NTR1 receptor quinazoline derivatives KPG method (QSAR) ABSTRACT The relationship between ectopic neurotensin expression (NTS) and tumor carcinoma invasion has produced studies that point to allosteric modulation of the regular NTR1 receptor. The use of quinazoline-derived drugs has shown excellent results in the regulation of the biological process mentioned. This study aims to establish the relationship between the electronic structure of quinazoline derivatives and the biological activity (expressed as EC50) that process in the NTR1 receptor, to propose a 2D pharmacophore. For this purpose, the Klopman-Peradejordi-Gómez (KPG) methodology was used. Calculations are included within the functional density theory (DFT) using the B3LYP / 631G theory level (d, p). The results concerning the biological activity are mainly driven by the interactions at the orbital-orbital level and by charges. These results can be used to propose new quinazoline derivatives with a better response in allosteric modulation of the NTR1 receptor.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.65 n.1 20202020-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000104686en10.4067/S0717-97072020000104686
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	NTR1 receptor quinazoline derivatives KPG method (QSAR)
spellingShingle	NTR1 receptor quinazoline derivatives KPG method (QSAR) Soloaga Ardiles,Carlos Castro Rodriguez,Cristian Surco Luque,Julio CORRELATION BETWEEN THE ELECTRONIC STRUCTURE OF QUINAZOLINE DERIVATIVES AND THE ACTIVITY OF THE NTR1 RECEPTOR
description	ABSTRACT The relationship between ectopic neurotensin expression (NTS) and tumor carcinoma invasion has produced studies that point to allosteric modulation of the regular NTR1 receptor. The use of quinazoline-derived drugs has shown excellent results in the regulation of the biological process mentioned. This study aims to establish the relationship between the electronic structure of quinazoline derivatives and the biological activity (expressed as EC50) that process in the NTR1 receptor, to propose a 2D pharmacophore. For this purpose, the Klopman-Peradejordi-Gómez (KPG) methodology was used. Calculations are included within the functional density theory (DFT) using the B3LYP / 631G theory level (d, p). The results concerning the biological activity are mainly driven by the interactions at the orbital-orbital level and by charges. These results can be used to propose new quinazoline derivatives with a better response in allosteric modulation of the NTR1 receptor.
author	Soloaga Ardiles,Carlos Castro Rodriguez,Cristian Surco Luque,Julio
author_facet	Soloaga Ardiles,Carlos Castro Rodriguez,Cristian Surco Luque,Julio
author_sort	Soloaga Ardiles,Carlos
title	CORRELATION BETWEEN THE ELECTRONIC STRUCTURE OF QUINAZOLINE DERIVATIVES AND THE ACTIVITY OF THE NTR1 RECEPTOR
title_short	CORRELATION BETWEEN THE ELECTRONIC STRUCTURE OF QUINAZOLINE DERIVATIVES AND THE ACTIVITY OF THE NTR1 RECEPTOR
title_full	CORRELATION BETWEEN THE ELECTRONIC STRUCTURE OF QUINAZOLINE DERIVATIVES AND THE ACTIVITY OF THE NTR1 RECEPTOR
title_fullStr	CORRELATION BETWEEN THE ELECTRONIC STRUCTURE OF QUINAZOLINE DERIVATIVES AND THE ACTIVITY OF THE NTR1 RECEPTOR
title_full_unstemmed	CORRELATION BETWEEN THE ELECTRONIC STRUCTURE OF QUINAZOLINE DERIVATIVES AND THE ACTIVITY OF THE NTR1 RECEPTOR
title_sort	correlation between the electronic structure of quinazoline derivatives and the activity of the ntr1 receptor
publisher	Sociedad Chilena de Química
publishDate	2020
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072020000104686
work_keys_str_mv	AT soloagaardilescarlos correlationbetweentheelectronicstructureofquinazolinederivativesandtheactivityofthentr1receptor AT castrorodriguezcristian correlationbetweentheelectronicstructureofquinazolinederivativesandtheactivityofthentr1receptor AT surcoluquejulio correlationbetweentheelectronicstructureofquinazolinederivativesandtheactivityofthentr1receptor
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CORRELATION BETWEEN THE ELECTRONIC STRUCTURE OF QUINAZOLINE DERIVATIVES AND THE ACTIVITY OF THE NTR1 RECEPTOR

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