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A series of novel mimetic peptides were designed, synthesised and biologically evaluated as inhibitors of Aβ42 aggregation. One of the synthesised peptidic compounds, termed compound 7 modulated Aβ42 aggregation as demonstrated by thioflavin T fluorescence, acting also as an inhibitor of the cytotoxicity exerted by Aβ42 aggregates. The early stage interaction between compound 7 and the Aβ42 monomer was investigated by replica exchange molecular dynamics (REMD) simulations and docking studies. Our theoretical results revealed that compound 7 can elongate the helical conformation state of an early stage Aβ42 monomer and it helps preventing the formation of β-sheet structures by interacting with key residues in the central hydrophobic cluster (CHC). This strategy where early “on-pathway” events are monitored by small molecules will help the development of new therapeutic strategies for Alzheimer’s disease.
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<div class="JournalArticle Publication short-list"> <div class="authors"> <span class="author-name" > Gera, János </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10038001"> <a href="/gui2/?type=authors&mode=browse&sel=10038001" target="_blank">Szögi, Titanilla</a> </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10011919"> <a href="/gui2/?type=authors&mode=browse&sel=10011919" target="_blank">Bozsó, Zsolt</a> </span> <span class="author-type"> </span> ; <span class="author-name" mtid="10000567"> <a href="/gui2/?type=authors&mode=browse&sel=10000567" target="_blank">Fülöp, Livia</a> </span> <span class="author-type"> </span> ; <span class="author-name" > Barrera, Exequiel E </span> <span class="author-type"> </span> ; <span class="author-name" > Rodriguez, Ana M </span> <span class="author-type"> </span> ; <span class="author-name" > Méndez, Luciana </span> <span class="author-type"> </span> ; <span class="author-name" > Delpiccolo, Carina ML </span> <span class="author-type"> </span> ; <span class="author-name" > Mata, Ernesto G </span> <span class="author-type"> </span> ; <span class="author-name" > Cioffi, Federica </span> <span class="author-type"> </span> et al. </div ><div class="title"><a href="/gui2/?mode=browse¶ms=publication;3405755" mtid="3405755" target="_blank">Searching for improved mimetic peptides inhibitors preventing conformational transition of amyloid-β42 monomer</a></div> <div class="pub-info"> <span class="journal-title">BIOORGANIC CHEMISTRY</span> <span class="journal-volume">81</span> <span class="page"> pp. 211-221. , 11 p. </span> <span class="year">(2018)</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="10.1016/j.bioorg.2018.08.018" target="_blank" href="https://doi.org/10.1016/j.bioorg.2018.08.018"> DOI </a> </span> <span class="id identifier oa_CLOSED" title=" Zárt "> <a style="color:black" title="85859" target="_blank" href="http://real.mtak.hu/85859"> REAL </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000449428400023" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000449428400023"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85051807556" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85051807556"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="30144634" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=30144634&dopt=Abstract"> PubMed </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:black" title="http://www.sciencedirect.com/science/article/pii/S004520681830573X" target="_blank" href="http://www.sciencedirect.com/science/article/pii/S004520681830573X"> Egyéb URL </a> </span> <span class="id identifier oa_CLOSED" title=" Zárt "> <a style="color:blue" title="14901" target="_blank" href="http://publicatio.bibl.u-szeged.hu/14901"> SZTE Publicatio </a> </span> </span> </div> <div class="short-pub-prop-list"> <span class="deleted-record">Zárolt</span> <span class="short-pub-mtid"> Közlemény:3405755 </span> <span class="status-holder"><span class="status-data status-VALIDATED"> Egyeztetett </span></span> <span class="pub-core">Forrás Idéző </span> <span class="pub-type">Folyóiratcikk (Szakcikk ) </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: 7</span> | Független: 6 | Függő: 1 | Nem jelölt: 0 | WoS jelölt: 7 | Scopus jelölt: 7 | WoS/Scopus jelölt: 7 | DOI jelölt: 7 </div> </div> </div> </div><div class="JournalArticle Publication long-list"> <div class="authors"> <img title="Forrásközlemény" style="float: left" src="/frontend/resources/grid/publication-core-icon.png"> <img title="Idézőközlemény" style="float: left" src="/frontend/resources/grid/publication-citation-icon.png"> <div class="autype autype0"> <span class="author-name" >Gera János </span> ; <span class="author-name" mtid="10038001"><a href="/gui2/?type=authors&mode=browse&sel=10038001" target="_blank">Szögi Titanilla (<span class="authorship-author-name">Szögi Titanilla</span> <span class="authorAux-mtmt"> Neurobiológia, Elektornmikroszkópia</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="10011919"><a href="/gui2/?type=authors&mode=browse&sel=10011919" target="_blank">Bozsó Zsolt (<span class="authorship-author-name">Bozsó Zsolt</span> <span class="authorAux-mtmt"> 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" mtid="10000567"><a href="/gui2/?type=authors&mode=browse&sel=10000567" target="_blank">Fülöp Livia (<span class="authorship-author-name">Fülöp Lívia</span> <span class="authorAux-mtmt"> Neurodegeneratív betegségekkel kapcsolatos gyóg...</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" >Barrera Exequiel E </span> ; <span class="author-name" >Rodriguez Ana M </span> ; <span class="author-name" >Méndez Luciana </span> ; <span class="author-name" >Delpiccolo Carina ML </span> ; <span class="author-name" >Mata Ernesto G </span> ; <span class="author-name" >Cioffi Federica </span> ; <span class="author-name" >Broersen Kerensa </span> ; <span class="author-name" mtid="10017319"><a href="/gui2/?type=authors&mode=browse&sel=10017319" target="_blank">Paragi Gabor (<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>/Orvosi Vegytani Intézet; <span title="Szegedi Tudományegyetem">SZTE</span>/<span title="Általános Orvostudományi Kar">ÁOK</span>/<span title="Orvosi Vegytani Intézet">OVI</span>/MTA-SZTE Biomimetikus Rendszerek Kutatócsoport</span> ; <span class="author-name" >Enriz Ricardo D ✉ </span> </div> </div> <div class="title"><a href="/gui2/?mode=browse¶ms=publication;3405755" target="_blank">Searching for improved mimetic peptides inhibitors preventing conformational transition of amyloid-β42 monomer</a></div> <div> <span class="journal-title">BIOORGANIC CHEMISTRY</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/0045-2068">0045-2068</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/1090-2120">1090-2120</a>)</span>: <span class="journal-volume">81</span> <span class="page"> pp 211-221 </span> <span class="year">(2018)</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="10.1016/j.bioorg.2018.08.018" target="_blank" href="https://doi.org/10.1016/j.bioorg.2018.08.018"> DOI </a> </span> <span class="id identifier oa_CLOSED" title=" Zárt "> <a style="color:black" title="85859" target="_blank" href="http://real.mtak.hu/85859"> REAL </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000449428400023" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000449428400023"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85051807556" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85051807556"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="30144634" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=30144634&dopt=Abstract"> PubMed </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:black" title="http://www.sciencedirect.com/science/article/pii/S004520681830573X" target="_blank" href="http://www.sciencedirect.com/science/article/pii/S004520681830573X"> Egyéb URL </a> </span> <span class="id identifier oa_CLOSED" title=" Zárt "> <a style="color:blue" title="14901" target="_blank" href="http://publicatio.bibl.u-szeged.hu/14901"> SZTE Publicatio </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: 7</span> | Független: 6 | Függő: 1 | Nem jelölt: 0 | WoS jelölt: 7 | Scopus jelölt: 7 | WoS/Scopus jelölt: 7 | DOI jelölt: 7 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;3405755&sort=publishedYear,desc&sort=title"> Idézett közlemények száma: 2 </a> </div> <div class="mtid"><span class="long-pub-mtid">Közlemény: 3405755</span> | <span class="status-data status-VALIDATED"> Egyeztetett </span> <span class="oldId">Régi azonosító: 3405755</span> | Forrás Idéző | <span class="type-subtype">Folyóiratcikk ( Szakcikk ) </span> | <span class="pub-category">Tudományos</span> | <span class="publication-sourceOfData">kézi felvitel</span> </div> <div class="lastModified">Utolsó módosítás: 2024.01.25. 13:36 Belházyné Szombathelyi Ágnes (SZTE admin5) </div> <div class="lockedBy">Ideiglenesen zárolva 2024.03.11. 18:47 Pécsi Éva (MTMT Közp 3, admin) </div> </div></div>