A THEORETICAL STRUCTURE-AFFINITY RELATIONSHIP STUDY OF SOME CANNABINOID DERIVATIVES

A ZINDO/1 quantum-chemical structure-affinity relationship study with the KPG model is presented for the in vitro interaction of a group of classical, indole-derived and aminoalkylindole-derived cannabinoids with CB and CB2 receptors. From this work the following conclusions are obtained. CB and CB2...

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Autores principales:	GÓMEZ-JERIA,JUAN S, SOTO-MORALES,FRANCISCO, RIVAS,JORGE, SOTOMAYOR,ALEJANDRA
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2008
Materias:	Structure-affinity relationships QSAR cannabinoid receptors ZINDO/1 quantum pharmacology
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072008000100013
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spelling	oai:scielo:S0717-970720080001000132008-07-03A THEORETICAL STRUCTURE-AFFINITY RELATIONSHIP STUDY OF SOME CANNABINOID DERIVATIVESGÓMEZ-JERIA,JUAN SSOTO-MORALES,FRANCISCORIVAS,JORGESOTOMAYOR,ALEJANDRA Structure-affinity relationships QSAR cannabinoid receptors ZINDO/1 quantum pharmacology A ZINDO/1 quantum-chemical structure-affinity relationship study with the KPG model is presented for the in vitro interaction of a group of classical, indole-derived and aminoalkylindole-derived cannabinoids with CB and CB2 receptors. From this work the following conclusions are obtained. CB and CB2 CB2 receptor affinities are regulated by different mechanisms involving orbital and charge control. Nevertheless CB and CB2 classical ligands share three common features: a hydrogen bond to a lysine (for CB ) or serine (for CB), a fully aromatic ring and a branched carbon side chain. In the case of indole-derived and aminoalkylindole-derived cannabinoids orientation and alignment rules have been defined as a basis for the comparison of noncongeneric molecules. In this way it was possible to associate the location of molecular fragments of these systems with known molecular systems such as classical cannabinoids. For aminoalkyhndoles we have proposed the locus with which they bind to a second receptor site that is available to WIN-55212-2 but not to classical cannabinoids. On the basis of our results we propose a new molecule that should help to discriminate between the above two receptor sitesinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.53 n.1 20082008-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072008000100013en10.4067/S0717-97072008000100013
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Structure-affinity relationships QSAR cannabinoid receptors ZINDO/1 quantum pharmacology
spellingShingle	Structure-affinity relationships QSAR cannabinoid receptors ZINDO/1 quantum pharmacology GÓMEZ-JERIA,JUAN S SOTO-MORALES,FRANCISCO RIVAS,JORGE SOTOMAYOR,ALEJANDRA A THEORETICAL STRUCTURE-AFFINITY RELATIONSHIP STUDY OF SOME CANNABINOID DERIVATIVES
description	A ZINDO/1 quantum-chemical structure-affinity relationship study with the KPG model is presented for the in vitro interaction of a group of classical, indole-derived and aminoalkylindole-derived cannabinoids with CB and CB2 receptors. From this work the following conclusions are obtained. CB and CB2 CB2 receptor affinities are regulated by different mechanisms involving orbital and charge control. Nevertheless CB and CB2 classical ligands share three common features: a hydrogen bond to a lysine (for CB ) or serine (for CB), a fully aromatic ring and a branched carbon side chain. In the case of indole-derived and aminoalkylindole-derived cannabinoids orientation and alignment rules have been defined as a basis for the comparison of noncongeneric molecules. In this way it was possible to associate the location of molecular fragments of these systems with known molecular systems such as classical cannabinoids. For aminoalkyhndoles we have proposed the locus with which they bind to a second receptor site that is available to WIN-55212-2 but not to classical cannabinoids. On the basis of our results we propose a new molecule that should help to discriminate between the above two receptor sites
author	GÓMEZ-JERIA,JUAN S SOTO-MORALES,FRANCISCO RIVAS,JORGE SOTOMAYOR,ALEJANDRA
author_facet	GÓMEZ-JERIA,JUAN S SOTO-MORALES,FRANCISCO RIVAS,JORGE SOTOMAYOR,ALEJANDRA
author_sort	GÓMEZ-JERIA,JUAN S
title	A THEORETICAL STRUCTURE-AFFINITY RELATIONSHIP STUDY OF SOME CANNABINOID DERIVATIVES
title_short	A THEORETICAL STRUCTURE-AFFINITY RELATIONSHIP STUDY OF SOME CANNABINOID DERIVATIVES
title_full	A THEORETICAL STRUCTURE-AFFINITY RELATIONSHIP STUDY OF SOME CANNABINOID DERIVATIVES
title_fullStr	A THEORETICAL STRUCTURE-AFFINITY RELATIONSHIP STUDY OF SOME CANNABINOID DERIVATIVES
title_full_unstemmed	A THEORETICAL STRUCTURE-AFFINITY RELATIONSHIP STUDY OF SOME CANNABINOID DERIVATIVES
title_sort	theoretical structure-affinity relationship study of some cannabinoid derivatives
publisher	Sociedad Chilena de Química
publishDate	2008
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072008000100013
work_keys_str_mv	AT gomezjeriajuans atheoreticalstructureaffinityrelationshipstudyofsomecannabinoidderivatives AT sotomoralesfrancisco atheoreticalstructureaffinityrelationshipstudyofsomecannabinoidderivatives AT rivasjorge atheoreticalstructureaffinityrelationshipstudyofsomecannabinoidderivatives AT sotomayoralejandra atheoreticalstructureaffinityrelationshipstudyofsomecannabinoidderivatives AT gomezjeriajuans theoreticalstructureaffinityrelationshipstudyofsomecannabinoidderivatives AT sotomoralesfrancisco theoreticalstructureaffinityrelationshipstudyofsomecannabinoidderivatives AT rivasjorge theoreticalstructureaffinityrelationshipstudyofsomecannabinoidderivatives AT sotomayoralejandra theoreticalstructureaffinityrelationshipstudyofsomecannabinoidderivatives
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A THEORETICAL STRUCTURE-AFFINITY RELATIONSHIP STUDY OF SOME CANNABINOID DERIVATIVES

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