Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition

Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition

The binding of several rubromycin-based ligands to HIV1-reverse transcriptase was analyzed using molecular docking and molecular dynamics simulations. MM-PBSA analysis and examination of the trajectories allowed the identification of several promising compounds with predicted high affinity towards r...

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Bibliographic Details
Main Authors: Carlos E.P. Bernardo, Pedro J. Silva
Format: Article
Language:English
Published: PeerJ Inc. 2014-07-01
Series:PeerJ
Subjects:
Molecular dynamics
Docking
Computer-aided drug design
Online Access:https://peerj.com/articles/470.pdf
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spelling doaj-753213158cb245a0bc6a92fa61d05ef22020-11-24T22:59:15ZengPeerJ Inc.PeerJ2167-83592014-07-012e47010.7717/peerj.470470Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibitionCarlos E.P. Bernardo0Pedro J. Silva1REQUIMTE/Faculdade de Ciências da Saúde, Universidade Fernando Pessoa, Rua Carlos da Maia, Porto, PortugalREQUIMTE/Faculdade de Ciências da Saúde, Universidade Fernando Pessoa, Rua Carlos da Maia, Porto, PortugalThe binding of several rubromycin-based ligands to HIV1-reverse transcriptase was analyzed using molecular docking and molecular dynamics simulations. MM-PBSA analysis and examination of the trajectories allowed the identification of several promising compounds with predicted high affinity towards reverse transcriptase mutants which have proven resistant to current drugs. Important insights on the complex interplay of factors determining the ability of ligands to selectively target each mutant have been obtained.https://peerj.com/articles/470.pdfMolecular dynamicsDockingComputer-aided drug design
collection DOAJ
language English
format Article
sources DOAJ
author Carlos E.P. Bernardo
Pedro J. Silva
spellingShingle Carlos E.P. Bernardo
Pedro J. Silva
Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition
PeerJ
Molecular dynamics
Docking
Computer-aided drug design
author_facet Carlos E.P. Bernardo
Pedro J. Silva
author_sort Carlos E.P. Bernardo
title Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition
title_short Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition
title_full Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition
title_fullStr Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition
title_full_unstemmed Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition
title_sort computational development of rubromycin-based lead compounds for hiv-1 reverse transcriptase inhibition
publisher PeerJ Inc.
series PeerJ
issn 2167-8359
publishDate 2014-07-01
description The binding of several rubromycin-based ligands to HIV1-reverse transcriptase was analyzed using molecular docking and molecular dynamics simulations. MM-PBSA analysis and examination of the trajectories allowed the identification of several promising compounds with predicted high affinity towards reverse transcriptase mutants which have proven resistant to current drugs. Important insights on the complex interplay of factors determining the ability of ligands to selectively target each mutant have been obtained.
topic Molecular dynamics
Docking
Computer-aided drug design
url https://peerj.com/articles/470.pdf
work_keys_str_mv AT carlosepbernardo computationaldevelopmentofrubromycinbasedleadcompoundsforhiv1reversetranscriptaseinhibition
AT pedrojsilva computationaldevelopmentofrubromycinbasedleadcompoundsforhiv1reversetranscriptaseinhibition
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