Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors
Autor(a) principal: | |
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Data de Publicação: | 2015 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Memórias do Instituto Oswaldo Cruz |
Texto Completo: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0074-02762015000700847 |
Resumo: | Reverse transcriptase (RT) is a multifunctional enzyme in the human immunodeficiency virus (HIV)-1 life cycle and represents a primary target for drug discovery efforts against HIV-1 infection. Two classes of RT inhibitors, the nucleoside RT inhibitors (NRTIs) and the nonnucleoside transcriptase inhibitors are prominently used in the highly active antiretroviral therapy in combination with other anti-HIV drugs. However, the rapid emergence of drug-resistant viral strains has limited the successful rate of the anti-HIV agents. Computational methods are a significant part of the drug design process and indispensable to study drug resistance. In this review, recent advances in computer-aided drug design for the rational design of new compounds against HIV-1 RT using methods such as molecular docking, molecular dynamics, free energy calculations, quantitative structure-activity relationships, pharmacophore modelling and absorption, distribution, metabolism, excretion and toxicity prediction are discussed. Successful applications of these methodologies are also highlighted. |
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Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitorsHIV-1computer-aided drug designreverse transcriptase inhibitorsmolecular modellingReverse transcriptase (RT) is a multifunctional enzyme in the human immunodeficiency virus (HIV)-1 life cycle and represents a primary target for drug discovery efforts against HIV-1 infection. Two classes of RT inhibitors, the nucleoside RT inhibitors (NRTIs) and the nonnucleoside transcriptase inhibitors are prominently used in the highly active antiretroviral therapy in combination with other anti-HIV drugs. However, the rapid emergence of drug-resistant viral strains has limited the successful rate of the anti-HIV agents. Computational methods are a significant part of the drug design process and indispensable to study drug resistance. In this review, recent advances in computer-aided drug design for the rational design of new compounds against HIV-1 RT using methods such as molecular docking, molecular dynamics, free energy calculations, quantitative structure-activity relationships, pharmacophore modelling and absorption, distribution, metabolism, excretion and toxicity prediction are discussed. Successful applications of these methodologies are also highlighted.Instituto Oswaldo Cruz, Ministério da Saúde2015-11-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S0074-02762015000700847Memórias do Instituto Oswaldo Cruz v.110 n.7 2015reponame:Memórias do Instituto Oswaldo Cruzinstname:Fundação Oswaldo Cruzinstacron:FIOCRUZ10.1590/0074-02760150239info:eu-repo/semantics/openAccessSantos,Lucianna HeleneFerreira,Rafaela SalgadoCaffarena,Ernesto Raúleng2020-04-25T17:52:10Zhttp://www.scielo.br/oai/scielo-oai.php0074-02761678-8060opendoar:null2020-04-26 02:20:33.622Memórias do Instituto Oswaldo Cruz - Fundação Oswaldo Cruztrue |
dc.title.none.fl_str_mv |
Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors |
title |
Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors |
spellingShingle |
Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors Santos,Lucianna Helene HIV-1 computer-aided drug design reverse transcriptase inhibitors molecular modelling |
title_short |
Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors |
title_full |
Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors |
title_fullStr |
Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors |
title_full_unstemmed |
Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors |
title_sort |
Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors |
author |
Santos,Lucianna Helene |
author_facet |
Santos,Lucianna Helene Ferreira,Rafaela Salgado Caffarena,Ernesto Raúl |
author_role |
author |
author2 |
Ferreira,Rafaela Salgado Caffarena,Ernesto Raúl |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Santos,Lucianna Helene Ferreira,Rafaela Salgado Caffarena,Ernesto Raúl |
dc.subject.por.fl_str_mv |
HIV-1 computer-aided drug design reverse transcriptase inhibitors molecular modelling |
topic |
HIV-1 computer-aided drug design reverse transcriptase inhibitors molecular modelling |
dc.description.none.fl_txt_mv |
Reverse transcriptase (RT) is a multifunctional enzyme in the human immunodeficiency virus (HIV)-1 life cycle and represents a primary target for drug discovery efforts against HIV-1 infection. Two classes of RT inhibitors, the nucleoside RT inhibitors (NRTIs) and the nonnucleoside transcriptase inhibitors are prominently used in the highly active antiretroviral therapy in combination with other anti-HIV drugs. However, the rapid emergence of drug-resistant viral strains has limited the successful rate of the anti-HIV agents. Computational methods are a significant part of the drug design process and indispensable to study drug resistance. In this review, recent advances in computer-aided drug design for the rational design of new compounds against HIV-1 RT using methods such as molecular docking, molecular dynamics, free energy calculations, quantitative structure-activity relationships, pharmacophore modelling and absorption, distribution, metabolism, excretion and toxicity prediction are discussed. Successful applications of these methodologies are also highlighted. |
description |
Reverse transcriptase (RT) is a multifunctional enzyme in the human immunodeficiency virus (HIV)-1 life cycle and represents a primary target for drug discovery efforts against HIV-1 infection. Two classes of RT inhibitors, the nucleoside RT inhibitors (NRTIs) and the nonnucleoside transcriptase inhibitors are prominently used in the highly active antiretroviral therapy in combination with other anti-HIV drugs. However, the rapid emergence of drug-resistant viral strains has limited the successful rate of the anti-HIV agents. Computational methods are a significant part of the drug design process and indispensable to study drug resistance. In this review, recent advances in computer-aided drug design for the rational design of new compounds against HIV-1 RT using methods such as molecular docking, molecular dynamics, free energy calculations, quantitative structure-activity relationships, pharmacophore modelling and absorption, distribution, metabolism, excretion and toxicity prediction are discussed. Successful applications of these methodologies are also highlighted. |
publishDate |
2015 |
dc.date.none.fl_str_mv |
2015-11-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0074-02762015000700847 |
url |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0074-02762015000700847 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/0074-02760150239 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Instituto Oswaldo Cruz, Ministério da Saúde |
publisher.none.fl_str_mv |
Instituto Oswaldo Cruz, Ministério da Saúde |
dc.source.none.fl_str_mv |
Memórias do Instituto Oswaldo Cruz v.110 n.7 2015 reponame:Memórias do Instituto Oswaldo Cruz instname:Fundação Oswaldo Cruz instacron:FIOCRUZ |
reponame_str |
Memórias do Instituto Oswaldo Cruz |
collection |
Memórias do Instituto Oswaldo Cruz |
instname_str |
Fundação Oswaldo Cruz |
instacron_str |
FIOCRUZ |
institution |
FIOCRUZ |
repository.name.fl_str_mv |
Memórias do Instituto Oswaldo Cruz - Fundação Oswaldo Cruz |
repository.mail.fl_str_mv |
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1669937719206215680 |