MODELING THE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND INHIBITION OF VIRUS-INDUCED CYTOPHATIC EFFECTS: ANTI-HIV-1 AND ANTI-H1N1 (INFLUENZA A) ACTIVITIES AS EXAMPLES

In this paper we tested the hypothesis that the building up of model-based methods to correlate molecular structure with the concentration required for the production of some biological effects such as giant cell formation, reduction of the number of viable cells, etc. is possible. We provide data s...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	ALARCON,DIEGO A, GATICA-DÍAZ,FERNANDO, GÓMEZ-JERIA,JUAN S
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2013
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000300002
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:scielo:S0717-97072013000300002
record_format	dspace
spelling	oai:scielo:S0717-970720130003000022014-09-09MODELING THE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND INHIBITION OF VIRUS-INDUCED CYTOPHATIC EFFECTS: ANTI-HIV-1 AND ANTI-H1N1 (INFLUENZA A) ACTIVITIES AS EXAMPLESALARCON,DIEGO AGATICA-DÍAZ,FERNANDOGÓMEZ-JERIA,JUAN SIn this paper we tested the hypothesis that the building up of model-based methods to correlate molecular structure with the concentration required for the production of some biological effects such as giant cell formation, reduction of the number of viable cells, etc. is possible. We provide data supporting this model presenting structure-relationships results for two sets of molecules displaying inhibitory activity against some effects of HIV-1 and H1N1 viruses. The local atomic reactivity indices were calculated at the ZINDO/1 level of the theory. We found several statistically significant equations showing that some process is charge-, orbital- and/or steric-controlled. The main and most important conclusion is that the method, originally designed only for in vitro molecule-site equilibrium constants, nicely works for other properties like cytopathicity protection and cytostatic concentrations. This opens an entirely new research field and raises the possibility that this methodology be applied to other types of reports of biological activity data. We conjecture that this method is superior to the Hansch approach and that it is related in a still unknown form to the Hammett methodology.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.58 n.3 20132013-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000300002en10.4067/S0717-97072013000300002
institution	Scielo Chile
collection	Scielo Chile
language	English
description	In this paper we tested the hypothesis that the building up of model-based methods to correlate molecular structure with the concentration required for the production of some biological effects such as giant cell formation, reduction of the number of viable cells, etc. is possible. We provide data supporting this model presenting structure-relationships results for two sets of molecules displaying inhibitory activity against some effects of HIV-1 and H1N1 viruses. The local atomic reactivity indices were calculated at the ZINDO/1 level of the theory. We found several statistically significant equations showing that some process is charge-, orbital- and/or steric-controlled. The main and most important conclusion is that the method, originally designed only for in vitro molecule-site equilibrium constants, nicely works for other properties like cytopathicity protection and cytostatic concentrations. This opens an entirely new research field and raises the possibility that this methodology be applied to other types of reports of biological activity data. We conjecture that this method is superior to the Hansch approach and that it is related in a still unknown form to the Hammett methodology.
author	ALARCON,DIEGO A GATICA-DÍAZ,FERNANDO GÓMEZ-JERIA,JUAN S
spellingShingle	ALARCON,DIEGO A GATICA-DÍAZ,FERNANDO GÓMEZ-JERIA,JUAN S MODELING THE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND INHIBITION OF VIRUS-INDUCED CYTOPHATIC EFFECTS: ANTI-HIV-1 AND ANTI-H1N1 (INFLUENZA A) ACTIVITIES AS EXAMPLES
author_facet	ALARCON,DIEGO A GATICA-DÍAZ,FERNANDO GÓMEZ-JERIA,JUAN S
author_sort	ALARCON,DIEGO A
title	MODELING THE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND INHIBITION OF VIRUS-INDUCED CYTOPHATIC EFFECTS: ANTI-HIV-1 AND ANTI-H1N1 (INFLUENZA A) ACTIVITIES AS EXAMPLES
title_short	MODELING THE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND INHIBITION OF VIRUS-INDUCED CYTOPHATIC EFFECTS: ANTI-HIV-1 AND ANTI-H1N1 (INFLUENZA A) ACTIVITIES AS EXAMPLES
title_full	MODELING THE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND INHIBITION OF VIRUS-INDUCED CYTOPHATIC EFFECTS: ANTI-HIV-1 AND ANTI-H1N1 (INFLUENZA A) ACTIVITIES AS EXAMPLES
title_fullStr	MODELING THE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND INHIBITION OF VIRUS-INDUCED CYTOPHATIC EFFECTS: ANTI-HIV-1 AND ANTI-H1N1 (INFLUENZA A) ACTIVITIES AS EXAMPLES
title_full_unstemmed	MODELING THE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND INHIBITION OF VIRUS-INDUCED CYTOPHATIC EFFECTS: ANTI-HIV-1 AND ANTI-H1N1 (INFLUENZA A) ACTIVITIES AS EXAMPLES
title_sort	modeling the relationships between molecular structure and inhibition of virus-induced cytophatic effects: anti-hiv-1 and anti-h1n1 (influenza a) activities as examples
publisher	Sociedad Chilena de Química
publishDate	2013
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000300002
work_keys_str_mv	AT alarcondiegoa modelingtherelationshipsbetweenmolecularstructureandinhibitionofvirusinducedcytophaticeffectsantihiv1andantih1n1influenzaaactivitiesasexamples AT gaticadiazfernando modelingtherelationshipsbetweenmolecularstructureandinhibitionofvirusinducedcytophaticeffectsantihiv1andantih1n1influenzaaactivitiesasexamples AT gomezjeriajuans modelingtherelationshipsbetweenmolecularstructureandinhibitionofvirusinducedcytophaticeffectsantihiv1andantih1n1influenzaaactivitiesasexamples
_version_	1718445490864914432

MODELING THE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND INHIBITION OF VIRUS-INDUCED CYTOPHATIC EFFECTS: ANTI-HIV-1 AND ANTI-H1N1 (INFLUENZA A) ACTIVITIES AS EXAMPLES

Ejemplares similares