THEORETICAL STUDY OF THE OPIOID RECEPTOR SELECTIVITY OF SOME 7-ARYLIDENENALTREXONES

A ZINDO/1 quantum-chemical structure-affinity relationship study is presented for the interaction of a group of 7-arylidenenaltrexones with mu , kappa and delta opioid receptors. From this work it is concluded that: 1. The internal occupied molecular orbitals are extremely important to regulate rece...

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Autores principales:	Gómez-Jeria,Juan S, Lagos-Arancibia,Luis, Sobarzo-Sánchez,Eduardo
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2003
Materias:	ZINDO/1 mu receptor kappa receptor delta receptor KPG model quantum pharmacology
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000100011
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spelling	oai:scielo:S0717-970720030001000112003-05-15THEORETICAL STUDY OF THE OPIOID RECEPTOR SELECTIVITY OF SOME 7-ARYLIDENENALTREXONESGómez-Jeria,Juan SLagos-Arancibia,LuisSobarzo-Sánchez,Eduardo ZINDO/1 mu receptor kappa receptor delta receptor KPG model quantum pharmacology A ZINDO/1 quantum-chemical structure-affinity relationship study is presented for the interaction of a group of 7-arylidenenaltrexones with mu , kappa and delta opioid receptors. From this work it is concluded that: 1. The internal occupied molecular orbitals are extremely important to regulate receptor affinity and, in the case of the drug-receptor interaction, they seem to play a fundamental role in receptor affinity and selectivity. 2. Receptor selectivity seems to be regulated by subtle electronic differences, sometimes at the same atomic center. 3. In 7-arylidenenaltrexones, phenyl ring D is important for the interaction with all three receptors. Here, atoms 4 and/or 17 are possible targets for modifying receptor selectivity and/or affinity. 4. Reactivity indices of a given atom are affected by substituents placed on atoms that may be very far from it. It is suggested that this may be one of the main reasons to treat the drug-receptor interaction quantum-mechanicallyinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.48 n.1 20032003-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000100011en10.4067/S0717-97072003000100011
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	ZINDO/1 mu receptor kappa receptor delta receptor KPG model quantum pharmacology
spellingShingle	ZINDO/1 mu receptor kappa receptor delta receptor KPG model quantum pharmacology Gómez-Jeria,Juan S Lagos-Arancibia,Luis Sobarzo-Sánchez,Eduardo THEORETICAL STUDY OF THE OPIOID RECEPTOR SELECTIVITY OF SOME 7-ARYLIDENENALTREXONES
description	A ZINDO/1 quantum-chemical structure-affinity relationship study is presented for the interaction of a group of 7-arylidenenaltrexones with mu , kappa and delta opioid receptors. From this work it is concluded that: 1. The internal occupied molecular orbitals are extremely important to regulate receptor affinity and, in the case of the drug-receptor interaction, they seem to play a fundamental role in receptor affinity and selectivity. 2. Receptor selectivity seems to be regulated by subtle electronic differences, sometimes at the same atomic center. 3. In 7-arylidenenaltrexones, phenyl ring D is important for the interaction with all three receptors. Here, atoms 4 and/or 17 are possible targets for modifying receptor selectivity and/or affinity. 4. Reactivity indices of a given atom are affected by substituents placed on atoms that may be very far from it. It is suggested that this may be one of the main reasons to treat the drug-receptor interaction quantum-mechanically
author	Gómez-Jeria,Juan S Lagos-Arancibia,Luis Sobarzo-Sánchez,Eduardo
author_facet	Gómez-Jeria,Juan S Lagos-Arancibia,Luis Sobarzo-Sánchez,Eduardo
author_sort	Gómez-Jeria,Juan S
title	THEORETICAL STUDY OF THE OPIOID RECEPTOR SELECTIVITY OF SOME 7-ARYLIDENENALTREXONES
title_short	THEORETICAL STUDY OF THE OPIOID RECEPTOR SELECTIVITY OF SOME 7-ARYLIDENENALTREXONES
title_full	THEORETICAL STUDY OF THE OPIOID RECEPTOR SELECTIVITY OF SOME 7-ARYLIDENENALTREXONES
title_fullStr	THEORETICAL STUDY OF THE OPIOID RECEPTOR SELECTIVITY OF SOME 7-ARYLIDENENALTREXONES
title_full_unstemmed	THEORETICAL STUDY OF THE OPIOID RECEPTOR SELECTIVITY OF SOME 7-ARYLIDENENALTREXONES
title_sort	theoretical study of the opioid receptor selectivity of some 7-arylidenenaltrexones
publisher	Sociedad Chilena de Química
publishDate	2003
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000100011
work_keys_str_mv	AT gomezjeriajuans theoreticalstudyoftheopioidreceptorselectivityofsome7arylidenenaltrexones AT lagosarancibialuis theoreticalstudyoftheopioidreceptorselectivityofsome7arylidenenaltrexones AT sobarzosanchezeduardo theoreticalstudyoftheopioidreceptorselectivityofsome7arylidenenaltrexones
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THEORETICAL STUDY OF THE OPIOID RECEPTOR SELECTIVITY OF SOME 7-ARYLIDENENALTREXONES

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