A THEORETICAL STUDY OF THE INHIBITION OF WILD-TYPE AND DRUG-RESISTANT HTV-1 REVERSE TRANSCRIPTASE BY SOME THIAZOLIDENEBENZENESULFONAMIDE DERIVATIVES

We present the results of a quantum chemical study of the relationship between the electronic-conformational structure of a group of thiazolidenebenzenesulfo namide derivatives (TBS) and their Immunodeficiency Type 1 Virus (HTV-1) Reverse Transcriptase (RT, the wild one and two mutated types) inhibi...

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Autores principales:	SOTO-MORALES,FRANCISCO, GÓMEZ-JERIA,JUAN S
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2007
Materias:	ZINDO/1 HTV-1 Reverse Transcriptase Thiazolidenebenzenesulfonamide KPG method structure-activity relationships
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072007000300004
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spelling	oai:scielo:S0717-970720070003000042007-11-29A THEORETICAL STUDY OF THE INHIBITION OF WILD-TYPE AND DRUG-RESISTANT HTV-1 REVERSE TRANSCRIPTASE BY SOME THIAZOLIDENEBENZENESULFONAMIDE DERIVATIVESSOTO-MORALES,FRANCISCOGÓMEZ-JERIA,JUAN S ZINDO/1 HTV-1 Reverse Transcriptase Thiazolidenebenzenesulfonamide KPG method structure-activity relationships We present the results of a quantum chemical study of the relationship between the electronic-conformational structure of a group of thiazolidenebenzenesulfo namide derivatives (TBS) and their Immunodeficiency Type 1 Virus (HTV-1) Reverse Transcriptase (RT, the wild one and two mutated types) inhibitory capacity. Our results show that the variation of the inhibitory capacity of TBS against the three types of HTV-1 RTs is regulated by different mechanisms. Also, as expected in a highly specific interaction, molecular orbitals other than the frontier molecular orbitals seem to regulate the inhibition of RT by TBS. The increase of the inhibitory capacity with increasing size of some substituents is not attributable to their interaction with a hydrophobic site but to their effect on the distribution of the rotational velocities. Specific n-n stacking interactions are the main components of the TBS-RT coupling. For each type of RT, the results provide a list of sites in the common skeleton that can be modulated through substitution to improve the inhibitory capacityinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.52 n.3 20072007-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072007000300004en10.4067/S0717-97072007000300004
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	ZINDO/1 HTV-1 Reverse Transcriptase Thiazolidenebenzenesulfonamide KPG method structure-activity relationships
spellingShingle	ZINDO/1 HTV-1 Reverse Transcriptase Thiazolidenebenzenesulfonamide KPG method structure-activity relationships SOTO-MORALES,FRANCISCO GÓMEZ-JERIA,JUAN S A THEORETICAL STUDY OF THE INHIBITION OF WILD-TYPE AND DRUG-RESISTANT HTV-1 REVERSE TRANSCRIPTASE BY SOME THIAZOLIDENEBENZENESULFONAMIDE DERIVATIVES
description	We present the results of a quantum chemical study of the relationship between the electronic-conformational structure of a group of thiazolidenebenzenesulfo namide derivatives (TBS) and their Immunodeficiency Type 1 Virus (HTV-1) Reverse Transcriptase (RT, the wild one and two mutated types) inhibitory capacity. Our results show that the variation of the inhibitory capacity of TBS against the three types of HTV-1 RTs is regulated by different mechanisms. Also, as expected in a highly specific interaction, molecular orbitals other than the frontier molecular orbitals seem to regulate the inhibition of RT by TBS. The increase of the inhibitory capacity with increasing size of some substituents is not attributable to their interaction with a hydrophobic site but to their effect on the distribution of the rotational velocities. Specific n-n stacking interactions are the main components of the TBS-RT coupling. For each type of RT, the results provide a list of sites in the common skeleton that can be modulated through substitution to improve the inhibitory capacity
author	SOTO-MORALES,FRANCISCO GÓMEZ-JERIA,JUAN S
author_facet	SOTO-MORALES,FRANCISCO GÓMEZ-JERIA,JUAN S
author_sort	SOTO-MORALES,FRANCISCO
title	A THEORETICAL STUDY OF THE INHIBITION OF WILD-TYPE AND DRUG-RESISTANT HTV-1 REVERSE TRANSCRIPTASE BY SOME THIAZOLIDENEBENZENESULFONAMIDE DERIVATIVES
title_short	A THEORETICAL STUDY OF THE INHIBITION OF WILD-TYPE AND DRUG-RESISTANT HTV-1 REVERSE TRANSCRIPTASE BY SOME THIAZOLIDENEBENZENESULFONAMIDE DERIVATIVES
title_full	A THEORETICAL STUDY OF THE INHIBITION OF WILD-TYPE AND DRUG-RESISTANT HTV-1 REVERSE TRANSCRIPTASE BY SOME THIAZOLIDENEBENZENESULFONAMIDE DERIVATIVES
title_fullStr	A THEORETICAL STUDY OF THE INHIBITION OF WILD-TYPE AND DRUG-RESISTANT HTV-1 REVERSE TRANSCRIPTASE BY SOME THIAZOLIDENEBENZENESULFONAMIDE DERIVATIVES
title_full_unstemmed	A THEORETICAL STUDY OF THE INHIBITION OF WILD-TYPE AND DRUG-RESISTANT HTV-1 REVERSE TRANSCRIPTASE BY SOME THIAZOLIDENEBENZENESULFONAMIDE DERIVATIVES
title_sort	theoretical study of the inhibition of wild-type and drug-resistant htv-1 reverse transcriptase by some thiazolidenebenzenesulfonamide derivatives
publisher	Sociedad Chilena de Química
publishDate	2007
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072007000300004
work_keys_str_mv	AT sotomoralesfrancisco atheoreticalstudyoftheinhibitionofwildtypeanddrugresistanthtv1reversetranscriptasebysomethiazolidenebenzenesulfonamidederivatives AT gomezjeriajuans atheoreticalstudyoftheinhibitionofwildtypeanddrugresistanthtv1reversetranscriptasebysomethiazolidenebenzenesulfonamidederivatives AT sotomoralesfrancisco theoreticalstudyoftheinhibitionofwildtypeanddrugresistanthtv1reversetranscriptasebysomethiazolidenebenzenesulfonamidederivatives AT gomezjeriajuans theoreticalstudyoftheinhibitionofwildtypeanddrugresistanthtv1reversetranscriptasebysomethiazolidenebenzenesulfonamidederivatives
_version_	1718445374749802496

A THEORETICAL STUDY OF THE INHIBITION OF WILD-TYPE AND DRUG-RESISTANT HTV-1 REVERSE TRANSCRIPTASE BY SOME THIAZOLIDENEBENZENESULFONAMIDE DERIVATIVES

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