QUANTUM CHEMICAL STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PHARMACOKINETIC PROFILE, INHIBITORY STRENGTH TOWARD HEPATITIS C VIRUS NS5B POLYMERASE AND HCV REPLICONS OF INDOLE-BASED COMPOUNDS

This paper uses newly developed and extended quantum chemical methods in an attempt to advance the knowledge of the relationship between the variation of several local atomic descriptors of the electronic structure and the variation of the inhibitory capacity of a group of reversible and irreversibl...

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Autores principales:	DE LA VEGA,AMAYA PAZ, ALARCÓN,DIEGO A, GÓMEZ-JERIA,JUAN S
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2013
Materias:	Hepatitis C virus QSAR NS5B polymerase Quantum Pharmacology Quantum Chemistry HCV replicons
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000400055
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spelling	oai:scielo:S0717-970720130004000552014-09-02QUANTUM CHEMICAL STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PHARMACOKINETIC PROFILE, INHIBITORY STRENGTH TOWARD HEPATITIS C VIRUS NS5B POLYMERASE AND HCV REPLICONS OF INDOLE-BASED COMPOUNDSDE LA VEGA,AMAYA PAZALARCÓN,DIEGO AGÓMEZ-JERIA,JUAN S Hepatitis C virus QSAR NS5B polymerase Quantum Pharmacology Quantum Chemistry HCV replicons This paper uses newly developed and extended quantum chemical methods in an attempt to advance the knowledge of the relationship between the variation of several local atomic descriptors of the electronic structure and the variation of the inhibitory capacity of a group of reversible and irreversible inhibitors of hepatitis C virus NS5B polymerase. Good structure-activity relationships were obtained for both kinds of compounds. Some processes are charge-, orbital- and/or steric-controlled. The action mechanisms seem to be different for reversible and irreversible inhibitors. Also, good QSAR equations were obtained for the activities of these compounds in a cellular replicon assay and for pharmacokinetic profiles. The local atomic hardness seems to give a good account of the interaction of the drugs with apolar sites of the partner (enzyme, receptor, etc.). This is the first time that a purely quantum-chemical index is able to deal directly with this kind of interaction.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.58 n.4 20132013-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000400055en10.4067/S0717-97072013000400055
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Hepatitis C virus QSAR NS5B polymerase Quantum Pharmacology Quantum Chemistry HCV replicons
spellingShingle	Hepatitis C virus QSAR NS5B polymerase Quantum Pharmacology Quantum Chemistry HCV replicons DE LA VEGA,AMAYA PAZ ALARCÓN,DIEGO A GÓMEZ-JERIA,JUAN S QUANTUM CHEMICAL STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PHARMACOKINETIC PROFILE, INHIBITORY STRENGTH TOWARD HEPATITIS C VIRUS NS5B POLYMERASE AND HCV REPLICONS OF INDOLE-BASED COMPOUNDS
description	This paper uses newly developed and extended quantum chemical methods in an attempt to advance the knowledge of the relationship between the variation of several local atomic descriptors of the electronic structure and the variation of the inhibitory capacity of a group of reversible and irreversible inhibitors of hepatitis C virus NS5B polymerase. Good structure-activity relationships were obtained for both kinds of compounds. Some processes are charge-, orbital- and/or steric-controlled. The action mechanisms seem to be different for reversible and irreversible inhibitors. Also, good QSAR equations were obtained for the activities of these compounds in a cellular replicon assay and for pharmacokinetic profiles. The local atomic hardness seems to give a good account of the interaction of the drugs with apolar sites of the partner (enzyme, receptor, etc.). This is the first time that a purely quantum-chemical index is able to deal directly with this kind of interaction.
author	DE LA VEGA,AMAYA PAZ ALARCÓN,DIEGO A GÓMEZ-JERIA,JUAN S
author_facet	DE LA VEGA,AMAYA PAZ ALARCÓN,DIEGO A GÓMEZ-JERIA,JUAN S
author_sort	DE LA VEGA,AMAYA PAZ
title	QUANTUM CHEMICAL STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PHARMACOKINETIC PROFILE, INHIBITORY STRENGTH TOWARD HEPATITIS C VIRUS NS5B POLYMERASE AND HCV REPLICONS OF INDOLE-BASED COMPOUNDS
title_short	QUANTUM CHEMICAL STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PHARMACOKINETIC PROFILE, INHIBITORY STRENGTH TOWARD HEPATITIS C VIRUS NS5B POLYMERASE AND HCV REPLICONS OF INDOLE-BASED COMPOUNDS
title_full	QUANTUM CHEMICAL STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PHARMACOKINETIC PROFILE, INHIBITORY STRENGTH TOWARD HEPATITIS C VIRUS NS5B POLYMERASE AND HCV REPLICONS OF INDOLE-BASED COMPOUNDS
title_fullStr	QUANTUM CHEMICAL STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PHARMACOKINETIC PROFILE, INHIBITORY STRENGTH TOWARD HEPATITIS C VIRUS NS5B POLYMERASE AND HCV REPLICONS OF INDOLE-BASED COMPOUNDS
title_full_unstemmed	QUANTUM CHEMICAL STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PHARMACOKINETIC PROFILE, INHIBITORY STRENGTH TOWARD HEPATITIS C VIRUS NS5B POLYMERASE AND HCV REPLICONS OF INDOLE-BASED COMPOUNDS
title_sort	quantum chemical study of the relationships between electronic structure and pharmacokinetic profile, inhibitory strength toward hepatitis c virus ns5b polymerase and hcv replicons of indole-based compounds
publisher	Sociedad Chilena de Química
publishDate	2013
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000400055
work_keys_str_mv	AT delavegaamayapaz quantumchemicalstudyoftherelationshipsbetweenelectronicstructureandpharmacokineticprofileinhibitorystrengthtowardhepatitiscvirusns5bpolymeraseandhcvrepliconsofindolebasedcompounds AT alarcondiegoa quantumchemicalstudyoftherelationshipsbetweenelectronicstructureandpharmacokineticprofileinhibitorystrengthtowardhepatitiscvirusns5bpolymeraseandhcvrepliconsofindolebasedcompounds AT gomezjeriajuans quantumchemicalstudyoftherelationshipsbetweenelectronicstructureandpharmacokineticprofileinhibitorystrengthtowardhepatitiscvirusns5bpolymeraseandhcvrepliconsofindolebasedcompounds
_version_	1718445506031517696

QUANTUM CHEMICAL STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PHARMACOKINETIC PROFILE, INHIBITORY STRENGTH TOWARD HEPATITIS C VIRUS NS5B POLYMERASE AND HCV REPLICONS OF INDOLE-BASED COMPOUNDS

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