ChloroquineV1, Hal, Checkpoint, bibRecord, 000230

Solvent-induced-effects: self-association of positively charged pi systems

Identifieur interne : 000230 ( Hal/Checkpoint ); précédent : 000229; suivant : 000231

Solvent-induced-effects: self-association of positively charged pi systems

Auteurs : Eric Buisine [France] ; Katherine De Villiers [Afrique du Sud] ; Timothy Egan [Afrique du Sud] ; Christophe Biot [France]

Source :

Journal of the American Chemical Society [ 0002-7863 ] ; 2006.

RBID : Hal:hal-00098658

Abstract

Antimalarial cationic drugs, such as chloroquine (CQ) and ferroquine (FQ), form stable dimer structures not only in the solid state but also in solution. The short distances (3.3-3.5 Å) observed between the positively charged quinolinium rings suggest that this self-association process is driven by pi/pi stacking interactions. Nevertheless, the strength of these dispersive forces is likely not sufficient to overcome the strong repulsive +/+ electrostatic effects. The question of the exact role of the environment, particularly the solvent, is clearly raised here. Characterization of these unconventional stabilizing nonbonding interactions which we have named +-pi/+-pi is therefore of great importance. In the present work, we describe theoretical calculations and NMR experiments undertaken to probe the nature and the strength of +-pi/+-pi interactions occurring upon self-association of FQ and CQ molecules in water.

Url:

https://hal.archives-ouvertes.fr/hal-00098658

DOI: 10.1021/ja061755u

Links toward previous steps (curation, corpus...)

to stream Hal, to step Corpus: 000218
to stream Hal, to step Curation: 000218

Links to Exploration step

Hal:hal-00098658

Le document en format XML

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<front><div type="abstract" xml:lang="en">              <p>Antimalarial cationic drugs, such as chloroquine (CQ) and ferroquine (FQ), form stable dimer structures not only in the solid state but also in solution. The short distances (3.3-3.5 Å) observed between the positively charged quinolinium rings suggest that this self-association process is driven by pi/pi stacking interactions. Nevertheless, the strength of these dispersive forces is likely not sufficient to overcome the strong repulsive +/+ electrostatic effects. The question of the exact role of the environment, particularly the solvent, is clearly raised here. Characterization of these unconventional stabilizing nonbonding interactions which we have named +-pi/+-pi is therefore of great importance. In the present work, we describe theoretical calculations and NMR experiments undertaken to probe the nature and the strength of +-pi/+-pi interactions occurring upon self-association of FQ and CQ molecules in water.</p>
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                    <surname>De Villiers</surname>
                  </persName>
                  <idno type="halauthorid">129767</idno>
                  <affiliation ref="#struct-20669"></affiliation>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">Timothy</forename>
                    <forename type="middle">J.</forename>
                    <surname>Egan</surname>
                  </persName>
                  <idno type="halauthorid">129768</idno>
                  <affiliation ref="#struct-20669"></affiliation>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">Christophe</forename>
                    <surname>Biot</surname>
                  </persName>
                  <email type="md5">24d0649ab3920ff9444060dcdf04268d</email>
                  <email type="domain">ensc-lille.fr</email>
                  <idno type="halauthorid">129769</idno>
                  <affiliation ref="#struct-3209"></affiliation>
                </author>
              </analytic>
              <monogr>                <idno type="halJournalId" status="VALID">6500</idno>
                <idno type="issn">0002-7863</idno>
                <idno type="eissn">1520-5126</idno>
                <title level="j">Journal of the American Chemical Society</title>
                <imprint>                  <publisher>American Chemical Society</publisher>
                  <biblScope unit="volume">128</biblScope>
                  <biblScope unit="pp">12122</biblScope>
                  <date type="datePub">2006</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1021/ja061755u</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>            <langUsage>              <language ident="en">English</language>
            </langUsage>
            <textClass>              <classCode scheme="halDomain" n="chim.ther">Chemical Sciences/Medicinal Chemistry</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">              <p>Antimalarial cationic drugs, such as chloroquine (CQ) and ferroquine (FQ), form stable dimer structures not only in the solid state but also in solution. The short distances (3.3-3.5 Å) observed between the positively charged quinolinium rings suggest that this self-association process is driven by pi/pi stacking interactions. Nevertheless, the strength of these dispersive forces is likely not sufficient to overcome the strong repulsive +/+ electrostatic effects. The question of the exact role of the environment, particularly the solvent, is clearly raised here. Characterization of these unconventional stabilizing nonbonding interactions which we have named +-pi/+-pi is therefore of great importance. In the present work, we describe theoretical calculations and NMR experiments undertaken to probe the nature and the strength of +-pi/+-pi interactions occurring upon self-association of FQ and CQ molecules in water.</p>
            </abstract>
            <particDesc>              <org type="consortium">collaboration avec Department of Chemistry</org>
              <org type="consortium">University of Cape Town</org>
            </particDesc>
          </profileDesc>
        </hal>
</record>

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Solvent-induced-effects: self-association of positively charged pi systems

Solvent-induced-effects: self-association of positively charged pi systems

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