A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES

We present here the results of a Density Functional Theory study of the relationships between electronic structure and peripheral benzodiazepine receptor affinity for a group of N,N-dialkyl-2-phenylindol-3-ylglyoxylamide derivatives. As expected for a receptor that evolved over many millions of year...

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Autor principal:	GÓMEZ-JERIA,JUAN S
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2010
Materias:	Density Functional Theory Fukui indices superdelocalizabilities structure-activity relationships receptor affinity peripheral benzodiazepine receptor
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000300024
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spelling	oai:scielo:S0717-970720100003000242011-01-25A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDESGÓMEZ-JERIA,JUAN S Density Functional Theory Fukui indices superdelocalizabilities structure-activity relationships receptor affinity peripheral benzodiazepine receptor We present here the results of a Density Functional Theory study of the relationships between electronic structure and peripheral benzodiazepine receptor affinity for a group of N,N-dialkyl-2-phenylindol-3-ylglyoxylamide derivatives. As expected for a receptor that evolved over many millions of years, the interaction is charge-and orbital-controlled because it involves net charges and reactivity indices from definite molecular orbitals. The conditions for high receptor affinity are obtained and commented on. A partial pharmacophore model is suggested and discussed. This is the first time that an all-electron calculation combined with a model-based method is employed in QSAR studies.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.55 n.3 20102010-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000300024en10.4067/S0717-97072010000300024
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Density Functional Theory Fukui indices superdelocalizabilities structure-activity relationships receptor affinity peripheral benzodiazepine receptor
spellingShingle	Density Functional Theory Fukui indices superdelocalizabilities structure-activity relationships receptor affinity peripheral benzodiazepine receptor GÓMEZ-JERIA,JUAN S A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES
description	We present here the results of a Density Functional Theory study of the relationships between electronic structure and peripheral benzodiazepine receptor affinity for a group of N,N-dialkyl-2-phenylindol-3-ylglyoxylamide derivatives. As expected for a receptor that evolved over many millions of years, the interaction is charge-and orbital-controlled because it involves net charges and reactivity indices from definite molecular orbitals. The conditions for high receptor affinity are obtained and commented on. A partial pharmacophore model is suggested and discussed. This is the first time that an all-electron calculation combined with a model-based method is employed in QSAR studies.
author	GÓMEZ-JERIA,JUAN S
author_facet	GÓMEZ-JERIA,JUAN S
author_sort	GÓMEZ-JERIA,JUAN S
title	A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES
title_short	A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES
title_full	A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES
title_fullStr	A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES
title_full_unstemmed	A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES
title_sort	dft study of the relationships between electronic structure and peripheral benzodiazepine receptor affinity in a group of n,n-dialkyl-2-phenylindol-3-ylglyoxylamides
publisher	Sociedad Chilena de Química
publishDate	2010
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000300024
work_keys_str_mv	AT gomezjeriajuans adftstudyoftherelationshipsbetweenelectronicstructureandperipheralbenzodiazepinereceptoraffinityinagroupofnndialkyl2phenylindol3ylglyoxylamides AT gomezjeriajuans dftstudyoftherelationshipsbetweenelectronicstructureandperipheralbenzodiazepinereceptoraffinityinagroupofnndialkyl2phenylindol3ylglyoxylamides
_version_	1718445434213498880

A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES

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