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Guanine, xanthine and uric acid assemblies: comparative theoretical and experimental studies
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Proceeding from promising dimer calculations, tetramer and quadruplex assemblies of 9-methylxanthine and 9-methyluric acid have been investigated by quantum-chemical calculations. In the gas phase, the new structures are less stable than the guanine tetrad as a consequence of the absence of a cooperative effect in the former and its presence in the latter. The lack of cooperativity in the new structures can be only partly compensated by strong low-barrier hydrogen bonds (LBHB). Moreover, the new tetramers are positively charged and probably can exist only in the presence of ions.
Similar calculations suggest that 3-methylxanthine (3MX) is a good candidate for tetrad and quadruplex structures and the existence of (3MX)n cat+ aggregates (n = 4, 8; cat+ = NH4+, Na+, K+) has been experimentally observed in the gas phase through mass spectrometry (MS) measurements. Detailed NMR studies in solution have also verified that the „internal” H-bonds (N1H...O6) in the (3MX)4 structures must be stronger than the „external” H-bonds (N7H...O2).
In general, we found that guanine quartets (G4) are still more strongly bound than xanthine quartets (X4), despite the fact that they have the same number of hydrogen bonds. This is due to a cooperativity effect in the former case, as follows from our computational analyses. This is true not only in the gas phase but also in telomere-like structures where the quartet coordinates to two sodium ions and this complex is stacked in between two other quartets. In aqueous solution and in the absence of stacking quartet partners, however, the cooperativity is quenched and G4 and X4 are equally strongly bound.
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<div class="BookChapter Publication short-list"> <div class="authors"> <span class="author-name" mtid="10017319"> <a href="/gui2/?type=authors&mode=browse&sel=10017319" target="_blank">Paragi, Gábor</a> </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10027429"> <a href="/gui2/?type=authors&mode=browse&sel=10027429" target="_blank">Szolomájer, János</a> </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10010765"> <a href="/gui2/?type=authors&mode=browse&sel=10010765" target="_blank">Kupihár, Zoltán</a> </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10007156"> <a href="/gui2/?type=authors&mode=browse&sel=10007156" target="_blank">Batta, Gyula</a> </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10021901"> <a href="/gui2/?type=authors&mode=browse&sel=10021901" target="_blank">Kele, Zoltán</a> </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10028251"> <a href="/gui2/?type=authors&mode=browse&sel=10028251" target="_blank">Pádár, Petra</a> </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10000481"> <a href="/gui2/?type=authors&mode=browse&sel=10000481" target="_blank">Penke, Botond</a> </span> <span class="author-type"> </span> ; <span class="author-name" > Zijlstra, Hester </span> <span class="author-type"> </span> ; <span class="author-name" > Fonseca Guerra, Célia </span> <span class="author-type"> </span> ; <span class="author-name" > Bickelhaupt, F.M </span> <span class="author-type"> </span> et al. </div ><div class="title"><a href="/gui2/?mode=browse¶ms=publication;2016537" mtid="2016537" target="_blank">Guanine, xanthine and uric acid assemblies: comparative theoretical and experimental studies</a></div> <div class="InBook">In: Wolfgang, Fritzsche; Lea, Spindler (szerk.) <span class="booktitle"><a href="/gui2/?mode=browse¶ms=publication;2016536" target="_blank">Guanine quartets: structure and application </a></span > </div><div class="pub-info"> <span class="publishedAt">Cambridge, Egyesült Királyság / Anglia : <span class="publisher">Royal Society of Chemistry (RSC)</span> <span class="year">(2013)</span> <span class="pageLength">356 p.</span> <span class="page"> pp. 179-193. , 15 p. </span> </div> <div class="pub-end"><div class="identifier-list"> <span class="identifiers"> <span class="id identifier oa_PAY" title=" Fizetős "> <a style="color:blue" title="10.1039/9781849736954-00179" target="_blank" href="https://doi.org/10.1039/9781849736954-00179"> DOI </a> </span> <span class="id identifier oa_CLOSED" title=" Zárt "> <a style="color:blue" title="161581" target="_blank" href="http://hdl.handle.net/2437/161581"> DEA </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:black" title="http://pubs.rsc.org/en/content/chapter/bk9781849734608-00179/978-1-84973-460-8" target="_blank" href="http://pubs.rsc.org/en/content/chapter/bk9781849734608-00179/978-1-84973-460-8"> Teljes dokumentum </a> </span> <span class="id identifier oa_CLOSED" title=" Zárt "> <a style="color:blue" title="4113" target="_blank" href="http://publicatio.bibl.u-szeged.hu/4113"> SZTE Publicatio </a> </span> </span> </div> <div class="short-pub-prop-list"> <span class="short-pub-mtid"> Közlemény:2016537 </span> <span class="status-holder"><span class="status-data status-VALIDATED"> Egyeztetett </span></span> <span class="pub-core">Forrás </span> <span class="pub-type">Könyvrészlet (Könyvfejezet ) </span> <!-- && !record.category.scientific --> <span class="pub-category">Tudományos</span> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="Nyilvános idézőközlemények összesen, említések nélkül" class="citingPub-count">Nyilvános idéző összesen: 1</span> | Független: 1 | Függő: 0 | Nem jelölt: 0 | WoS jelölt: 1 | Scopus jelölt: 1 | WoS/Scopus jelölt: 1 | DOI jelölt: 1 </div> </div> </div> </div><div class="BookChapter Publication long-list"> <div class="authors"> <img title="Forrásközlemény" style="float: left" src="/frontend/resources/grid/publication-core-icon.png"> <div class="autype autype0"> <span class="author-name" mtid="10017319"><a href="/gui2/?type=authors&mode=browse&sel=10017319" target="_blank">Paragi Gábor (<span class="authorship-author-name">Paragi Gábor</span> <span class="authorAux-mtmt"> molekulafizika, molekula modellezés</span>) </a> </span> <span class="author-affil"><span title="Szegedi Tudományegyetem">SZTE</span>/<span title="Általános Orvostudományi Kar">ÁOK</span>/<span title="Orvosi Vegytani Intézet">OVI</span>/MTA-SZTE Szupramolekuláris és Nanoszerkezetű Anyagok Kutatócsoport</span> ; <span class="author-name" mtid="10027429"><a href="/gui2/?type=authors&mode=browse&sel=10027429" target="_blank">Szolomájer János (<span class="authorship-author-name">Szolomájer János</span> <span class="authorAux-mtmt"> Peptidek/Fehérjék</span>) </a> </span> <span class="author-affil"><span title="Szegedi Tudományegyetem">SZTE</span>/<span title="Általános Orvostudományi Kar">ÁOK</span>/Orvosi Vegytani Intézet</span> ; <span class="author-name" mtid="10010765"><a href="/gui2/?type=authors&mode=browse&sel=10010765" target="_blank">Kupihár Zoltán (<span class="authorship-author-name">Kupihár Zoltán</span> <span class="authorAux-mtmt"> Szilárd fázisú szintézisek, nukleinsavak, nukle...</span>) </a> </span> <span class="author-affil"><span title="Szegedi Tudományegyetem">SZTE</span>/<span title="Általános Orvostudományi Kar">ÁOK</span>/Orvosi Vegytani Intézet</span> ; <span class="author-name" mtid="10007156"><a href="/gui2/?type=authors&mode=browse&sel=10007156" target="_blank">Batta Gyula (<span class="authorship-author-name">Batta Gyula</span> <span class="authorAux-mtmt"> NMR spektroszkópia</span>) </a> </span> <span class="author-affil"><span title="Debreceni Egyetem">DE</span>/<span title="Természettudományi és Technológiai Kar">TTK</span>/<span title="Kémiai Intézet">KemI</span>/Szerves Kémiai Tanszék</span> ; <span class="author-name" mtid="10021901"><a href="/gui2/?type=authors&mode=browse&sel=10021901" target="_blank">Kele Zoltán (<span class="authorship-author-name">Kele Zoltán</span> <span class="authorAux-mtmt"> Kémiai analitika, proteomika</span>) </a> </span> <span class="author-affil"><span title="Szegedi Tudományegyetem">SZTE</span>/<span title="Általános Orvostudományi Kar">ÁOK</span>/Orvosi Vegytani Intézet</span> ; <span class="author-name" mtid="10028251"><a href="/gui2/?type=authors&mode=browse&sel=10028251" target="_blank">Pádár Petra (<span class="authorship-author-name">Pádár Petra</span> <span class="authorAux-mtmt"> Nukleinsavak</span>) </a> </span> ; <span class="author-name" mtid="10000481"><a href="/gui2/?type=authors&mode=browse&sel=10000481" target="_blank">Penke Botond (<span class="authorship-author-name">Penke Botond</span> <span class="authorAux-mtmt"> Neurodegeneráció, peptidkémia</span>) </a> </span> <span class="author-affil"><span title="Szegedi Tudományegyetem">SZTE</span>/<span title="Általános Orvostudományi Kar">ÁOK</span>/Orvosi Vegytani Intézet</span> ; <span class="author-name" >Zijlstra Hester </span> ; <span class="author-name" >Fonseca Guerra Célia </span> ; <span class="author-name" >Bickelhaupt F.M </span> ; <span class="author-name" mtid="10010042"><a href="/gui2/?type=authors&mode=browse&sel=10010042" target="_blank">Kovács Lajos (<span class="authorship-author-name">Kovács Lajos</span> <span class="authorAux-mtmt"> Nukleinsavak</span>) </a> </span> <span class="author-affil"><span title="Szegedi Tudományegyetem">SZTE</span>/<span title="Általános Orvostudományi Kar">ÁOK</span>/Orvosi Vegytani Intézet</span> </div> </div> <div class="title"><a href="/gui2/?mode=browse¶ms=publication;2016537" target="_blank">Guanine, xanthine and uric acid assemblies: comparative theoretical and experimental studies</a></div> <div class="InBook"><div class="chapter-in">In:</div> <div class="authors"> <div class="autype autype-1"> <span class="author-name" >Wolfgang Fritzsche </span> ; <span class="author-name" >Lea Spindler </span> (szerk.) </div> </div> <div class="booktitle"><a href="/gui2/?mode=browse¶ms=publication;2016536" target="_blank">Guanine quartets: structure and application </a></div> <span class="publishedAt">Cambridge: <span class="publishers">Royal Society of Chemistry (RSC)</span>, <span class="page"> pp 179-193 </span> <span class="year">(2013)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Nyelv: Angol | </span> <span class="identifiers"> <span class="id identifier oa_PAY" title=" Fizetős "> <a style="color:blue" title="10.1039/9781849736954-00179" target="_blank" href="https://doi.org/10.1039/9781849736954-00179"> DOI </a> </span> <span class="id identifier oa_CLOSED" title=" Zárt "> <a style="color:blue" title="161581" target="_blank" href="http://hdl.handle.net/2437/161581"> DEA </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:black" title="http://pubs.rsc.org/en/content/chapter/bk9781849734608-00179/978-1-84973-460-8" target="_blank" href="http://pubs.rsc.org/en/content/chapter/bk9781849734608-00179/978-1-84973-460-8"> Teljes dokumentum </a> </span> <span class="id identifier oa_CLOSED" title=" Zárt "> <a style="color:blue" title="4113" target="_blank" href="http://publicatio.bibl.u-szeged.hu/4113"> SZTE Publicatio </a> </span> </span> <span class="bookchapter-ids">Befoglaló link(ek):</span> <span class="identifiers"> <span class="id identifier oa_PAY" title=" Fizetős "> <a style="color:blue" title="10.1039/9781849736954" target="_blank" href="https://doi.org/10.1039/9781849736954"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <span class="isbnOrIssn"> ISBN: </span> <a style="color:black" title="9781849734608" target="_blank" href="https://www.worldcat.org/search?q=isbn%3A9781849734608"> 9781849734608 </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:black" title="http://pubs.rsc.org/en/Content/eBook/978-1-84973-460-8" target="_blank" href="http://pubs.rsc.org/en/Content/eBook/978-1-84973-460-8"> Teljes dokumentum </a> </span> </span> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="Nyilvános idézőközlemények összesen, említések nélkül" class="citingPub-count">Nyilvános idéző összesen: 1</span> | Független: 1 | Függő: 0 | Nem jelölt: 0 | WoS jelölt: 1 | Scopus jelölt: 1 | WoS/Scopus jelölt: 1 | DOI jelölt: 1 </div> <div class="mtid"><span class="long-pub-mtid">Közlemény: 2016537</span> | <span class="status-data status-VALIDATED"> Egyeztetett </span> <span class="long-book-mtid">Befoglaló: 2016536</span> <span class="oldId">Régi azonosító: 2016537</span> | <span class="oldId">Befoglaló: 2016536</span> Forrás | <span class="type-subtype">Könyvrészlet ( Könyvfejezet ) </span> | <span class="pub-category">Tudományos</span> | <span class="publication-sourceOfData">kézi felvitel</span> </div> <div class="lastModified">Utolsó módosítás: 2020.01.24. 11:44 DE API (DE_API_5, admin) </div> </div><div class="comment">ISBN:978-1-84973-460-8 (2012, printed);eISBN: 978-1-84973-695-4 (2013)</div> </div>