PARAMETRIZATION OF THE ORIENTATIONAL EFFECTS IN THE DRUG-RECEPTOR INTERACTION

PARAMETRIZATION OF THE ORIENTATIONAL EFFECTS IN THE DRUG-RECEPTOR INTERACTION

We present a physically based treatment of the molecular rotational partition function for the case of the interaction of a macromolecular receptor with a small biologically active molecule. 	This leads to the proposal of a new substituent parameter that we call the Orientational Parameter. I...

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Autores principales: Gómez-Jeria,Juan S., Ojeda-Vergara,Mario
Lenguaje:English
Publicado: Sociedad Chilena de Química 2003
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400019
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spelling oai:scielo:S0717-970720030004000192004-04-26PARAMETRIZATION OF THE ORIENTATIONAL EFFECTS IN THE DRUG-RECEPTOR INTERACTIONGómez-Jeria,Juan S.Ojeda-Vergara,MarioWe present a physically based treatment of the molecular rotational partition function for the case of the interaction of a macromolecular receptor with a small biologically active molecule. 	This leads to the proposal of a new substituent parameter that we call the Orientational Parameter. Its physical interpretation is that it gives an account of the substituent’s influence on the percentage of molecules achieving the correct orientation to interact with the receptor. 	Finally we propose a universal way to calculate its values, avoiding the need of building long tables. A comparison between the old and new ways to calculate it is presented. We provide here an example to show shown its usefulness in QSAR studiesinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.48 n.4 20032003-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400019en10.4067/S0717-97072003000400019
institution Scielo Chile
collection Scielo Chile
language English
description We present a physically based treatment of the molecular rotational partition function for the case of the interaction of a macromolecular receptor with a small biologically active molecule. 	This leads to the proposal of a new substituent parameter that we call the Orientational Parameter. Its physical interpretation is that it gives an account of the substituent’s influence on the percentage of molecules achieving the correct orientation to interact with the receptor. 	Finally we propose a universal way to calculate its values, avoiding the need of building long tables. A comparison between the old and new ways to calculate it is presented. We provide here an example to show shown its usefulness in QSAR studies
author Gómez-Jeria,Juan S.
Ojeda-Vergara,Mario
spellingShingle Gómez-Jeria,Juan S.
Ojeda-Vergara,Mario
PARAMETRIZATION OF THE ORIENTATIONAL EFFECTS IN THE DRUG-RECEPTOR INTERACTION
author_facet Gómez-Jeria,Juan S.
Ojeda-Vergara,Mario
author_sort Gómez-Jeria,Juan S.
title PARAMETRIZATION OF THE ORIENTATIONAL EFFECTS IN THE DRUG-RECEPTOR INTERACTION
title_short PARAMETRIZATION OF THE ORIENTATIONAL EFFECTS IN THE DRUG-RECEPTOR INTERACTION
title_full PARAMETRIZATION OF THE ORIENTATIONAL EFFECTS IN THE DRUG-RECEPTOR INTERACTION
title_fullStr PARAMETRIZATION OF THE ORIENTATIONAL EFFECTS IN THE DRUG-RECEPTOR INTERACTION
title_full_unstemmed PARAMETRIZATION OF THE ORIENTATIONAL EFFECTS IN THE DRUG-RECEPTOR INTERACTION
title_sort parametrization of the orientational effects in the drug-receptor interaction
publisher Sociedad Chilena de Química
publishDate 2003
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400019
work_keys_str_mv AT gomezjeriajuans parametrizationoftheorientationaleffectsinthedrugreceptorinteraction
AT ojedavergaramario parametrizationoftheorientationaleffectsinthedrugreceptorinteraction
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