H2N2V1, Hal, Corpus, bibRecord, 000170

Inhibition of viral group-1 and group-2 neuraminidases by oseltamivir: A comparative structural analysis by the ScrewFit algorithm

Identifieur interne : 000170 ( Hal/Corpus ); précédent : 000169; suivant : 000171

Inhibition of viral group-1 and group-2 neuraminidases by oseltamivir: A comparative structural analysis by the ScrewFit algorithm

Auteurs : Paolo A. Calligari ; Gerald R. Kneller ; Andrea Giansanti ; Paolo Ascenzi ; Alessandro Porrello ; Alessio Bocedi

Source :

Biophysical Chemistry [ 0301-4622 ] ; 2009-05-02.

RBID : Hal:hal-00531141

English descriptors

mix :
- NA, ScrewFit algorithm, comparative structural analysis, enzyme structure, flu, neuraminidase, oseltamivir binding.

Abstract

The viral surface glycoprotein neuraminidase (NA) allows the influenza virus penetration and the egress of virions. NAs are classified as A, B, and C. Type-A NAs from influenza virus are subdivided into two phylogenetically distinct families, group-1 and group-2. NA inhibition by oseltamivir represents a therapeutic approach against the avian influenza virus H5N1. Here, structural bases for oseltamivir recognition by group-1 NA1, NA8 and group-2 NA9 are highlighted by the ScrewFit algorithm for quantitative structure comparison. Oseltamivir binding to NA1 and NA8 affects the geometry of Glu119 and of regions Arg130-Ser160, Val240-Gly260, and Asp330-Glu382, leading to multiple NA conformations. Additionally, although NA1 and NA9 share almost the same oseltamivir-bound final conformation, they show some relevant differences as suggested by the ScrewFit algorithm. These results indicate that the design of new NA inhibitors should take into account these family-specific effects induced on the whole structure of NAs.

Url:

https://hal.archives-ouvertes.fr/hal-00531141

DOI: 10.1016/j.bpc.2009.01.004

Links to Exploration step

Hal:hal-00531141

Le document en format XML

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<front><div type="abstract" xml:lang="en">              <p>The viral surface glycoprotein neuraminidase (NA) allows the influenza virus penetration and the egress of virions. NAs are classified as A, B, and C. Type-A NAs from influenza virus are subdivided into two phylogenetically distinct families, group-1 and group-2. NA inhibition by oseltamivir represents a therapeutic approach against the avian influenza virus H5N1. Here, structural bases for oseltamivir recognition by group-1 NA1, NA8 and group-2 NA9 are highlighted by the ScrewFit algorithm for quantitative structure comparison. Oseltamivir binding to NA1 and NA8 affects the geometry of Glu119 and of regions Arg130-Ser160, Val240-Gly260, and Asp330-Glu382, leading to multiple NA conformations. Additionally, although NA1 and NA9 share almost the same oseltamivir-bound final conformation, they show some relevant differences as suggested by the ScrewFit algorithm. These results indicate that the design of new NA inhibitors should take into account these family-specific effects induced on the whole structure of NAs.</p>
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                    <surname>Porrello</surname>
                  </persName>
                  <idno type="halauthorid">538581</idno>
                </author>
                <author role="crp">                  <persName>                    <forename type="first">Alessio</forename>
                    <surname>Bocedi</surname>
                  </persName>
                  <email type="md5">3fc87c0b6502dc246de72881d2657c37</email>
                  <email type="domain">uniroma3.it</email>
                  <idno type="halauthorid">538582</idno>
                </author>
              </analytic>
              <monogr>                <idno type="halJournalId" status="VALID">11205</idno>
                <idno type="issn">0301-4622</idno>
                <title level="j">Biophysical Chemistry</title>
                <imprint>                  <publisher>Elsevier</publisher>
                  <biblScope unit="volume">141</biblScope>
                  <biblScope unit="issue">1</biblScope>
                  <biblScope unit="pp">117</biblScope>
                  <date type="datePub">2009-05-02</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1016/j.bpc.2009.01.004</idno>
              <idno type="pubmed">19195766</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>            <langUsage>              <language ident="en">English</language>
            </langUsage>
            <textClass>              <keywords scheme="author">                <term xml:lang="en">comparative structural analysis</term>
                <term xml:lang="en">ScrewFit algorithm</term>
                <term xml:lang="en">oseltamivir binding</term>
                <term xml:lang="en">enzyme structure</term>
                <term xml:lang="en">flu</term>
                <term xml:lang="en">NA</term>
                <term xml:lang="en">neuraminidase</term>
              </keywords>
              <classCode scheme="halDomain" n="phys.phys.phys-bio-ph">Physics [physics]/Physics [physics]/Biological Physics [physics.bio-ph]</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">              <p>The viral surface glycoprotein neuraminidase (NA) allows the influenza virus penetration and the egress of virions. NAs are classified as A, B, and C. Type-A NAs from influenza virus are subdivided into two phylogenetically distinct families, group-1 and group-2. NA inhibition by oseltamivir represents a therapeutic approach against the avian influenza virus H5N1. Here, structural bases for oseltamivir recognition by group-1 NA1, NA8 and group-2 NA9 are highlighted by the ScrewFit algorithm for quantitative structure comparison. Oseltamivir binding to NA1 and NA8 affects the geometry of Glu119 and of regions Arg130-Ser160, Val240-Gly260, and Asp330-Glu382, leading to multiple NA conformations. Additionally, although NA1 and NA9 share almost the same oseltamivir-bound final conformation, they show some relevant differences as suggested by the ScrewFit algorithm. These results indicate that the design of new NA inhibitors should take into account these family-specific effects induced on the whole structure of NAs.</p>
            </abstract>
          </profileDesc>
        </hal>
</record>

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Inhibition of viral group-1 and group-2 neuraminidases by oseltamivir: A comparative structural analysis by the ScrewFit algorithm

Inhibition of viral group-1 and group-2 neuraminidases by oseltamivir: A comparative structural analysis by the ScrewFit algorithm

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