InforLorV4, Hal, Corpus, bibRecord, 000F42

Applying in silico Tools to the Discovery of Novel CXCR4 Inhibitors

Identifieur interne : 000F42 ( Hal/Corpus ); précédent : 000F41; suivant : 000F43

Applying in silico Tools to the Discovery of Novel CXCR4 Inhibitors

Auteurs : Violeta Pérez-Nueno ; David Ritchie

Source :

Drug Development Research [ 0272-4391 ] ; 2010-12-16.

RBID : Hal:inria-00550645

English descriptors

mix :
- CXCR4/CCR5 inhibitors, GPCRs, HIV, QSAR, de novo design, docking, homology modelling, pharmacophore, shape matching, similarity search, virtual screening.

Abstract

The process of HIV entry begins with the binding of the viral envelope glycoprotein gp120 to both the CD4 receptor and one of the CXCR4 or CCR5 chemokine coreceptors. There is currently considerable interest in developing novel ligands which can bind to these coreceptors and hence block virus-cell fusion. This article reviews the use of different in silico structure-based and ligand-based virtual screening (VS) tools for the discovery of potential HIV entry inhibitors for the CXCR4 receptor. More specifically, it discusses homology modelling, de novo design, docking, QSAR analyses, pharmacophore modelling, and similarity searches. Results from retrospective VS of a library of known CXCR4 inhibitors taken from the literature and from prospective VS of a combinatorial virtual library are reviewed. The structures of active compounds found by these approaches, as well as CXCR4 inhibitors currently in development are also discussed.

Url:

https://hal.inria.fr/inria-00550645

DOI: 10.1002/ddr.20406

Links to Exploration step

Hal:inria-00550645

Le document en format XML

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<front><div type="abstract" xml:lang="en">The process of HIV entry begins with the binding of the viral envelope glycoprotein gp120 to both the CD4 receptor and one of the CXCR4 or CCR5 chemokine coreceptors. There is currently considerable interest in developing novel ligands which can bind to these coreceptors and hence block virus-cell fusion. This article reviews the use of different in silico structure-based and ligand-based virtual screening (VS) tools for the discovery of potential HIV entry inhibitors for the CXCR4 receptor. More specifically, it discusses homology modelling, de novo design, docking, QSAR analyses, pharmacophore modelling, and similarity searches. Results from retrospective VS of a library of known CXCR4 inhibitors taken from the literature and from prospective VS of a combinatorial virtual library are reviewed. The structures of active compounds found by these approaches, as well as CXCR4 inhibitors currently in development are also discussed.</div>
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<sourceDesc><biblStruct><analytic><title xml:lang="en">Applying in silico Tools to the Discovery of Novel CXCR4 Inhibitors</title>
<author role="aut"><persName><forename type="first">Violeta</forename>
<forename type="middle">I.</forename>
<surname>Pérez-Nueno</surname>
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<idno type="halAuthorId">560569</idno>
<orgName ref="#struct-300009"></orgName>
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<author role="crp"><persName><forename type="first">David</forename>
<surname>Ritchie</surname>
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<email>Dave.Ritchie@inria.fr</email>
<idno type="idHal">david-ritchie</idno>
<idno type="halAuthorId">560570</idno>
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<idno type="issn">0272-4391</idno>
<idno type="eissn">1098-2299</idno>
<title level="j">Drug Development Research</title>
<imprint><publisher>Wiley</publisher>
<date type="datePub">2010-12-16</date>
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<idno type="doi">10.1002/ddr.20406</idno>
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<textClass><keywords scheme="author"><term xml:lang="en">virtual screening</term>
<term xml:lang="en">HIV</term>
<term xml:lang="en">CXCR4/CCR5 inhibitors</term>
<term xml:lang="en">GPCRs</term>
<term xml:lang="en">homology modelling</term>
<term xml:lang="en">docking</term>
<term xml:lang="en">shape matching</term>
<term xml:lang="en">pharmacophore</term>
<term xml:lang="en">QSAR</term>
<term xml:lang="en">similarity search</term>
<term xml:lang="en">de novo design</term>
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<abstract xml:lang="en">The process of HIV entry begins with the binding of the viral envelope glycoprotein gp120 to both the CD4 receptor and one of the CXCR4 or CCR5 chemokine coreceptors. There is currently considerable interest in developing novel ligands which can bind to these coreceptors and hence block virus-cell fusion. This article reviews the use of different in silico structure-based and ligand-based virtual screening (VS) tools for the discovery of potential HIV entry inhibitors for the CXCR4 receptor. More specifically, it discusses homology modelling, de novo design, docking, QSAR analyses, pharmacophore modelling, and similarity searches. Results from retrospective VS of a library of known CXCR4 inhibitors taken from the literature and from prospective VS of a combinatorial virtual library are reviewed. The structures of active compounds found by these approaches, as well as CXCR4 inhibitors currently in development are also discussed.</abstract>
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Applying in silico Tools to the Discovery of Novel CXCR4 Inhibitors

Applying in silico Tools to the Discovery of Novel CXCR4 Inhibitors

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