{"id":43990,"date":"2021-04-12T16:35:07","date_gmt":"2021-04-12T14:35:07","guid":{"rendered":"https:\/\/www.h-its.org\/de\/?p=43990"},"modified":"2021-05-21T10:13:50","modified_gmt":"2021-05-21T08:13:50","slug":"sars-cov-2-trapp","status":"publish","type":"post","link":"https:\/\/www.h-its.org\/de\/2021\/04\/12\/sars-cov-2-trapp\/","title":{"rendered":"Geballte Computerpower gegen SARS-CoV-2"},"content":{"rendered":"\n<p><strong>Die ersten Impfstoffe sch\u00fcren die Hoffnung auf ein baldiges Ende der Pandemie, wirksame Medikamente gegen die Krankheit lassen jedoch bisher auf sich warten. Nun haben sich Wissenschaftler und Wissenschaftlerinnen des europ\u00e4ischen Konsortiums EXSCALATE4CORONAVIRUS (E4C), des \u201cHuman Brain Project\u201d und anderer europ\u00e4ischer Forschungsinstitute zusammengeschlossen, um wirksame Molek\u00fcle ausfindig zu machen, die die SARS-CoV-2-Hauptprotease hemmen \u2013 ein vielversprechendes Angriffsziel f\u00fcr antivirale Medikamente.<\/strong><\/p>\n\n\n\n<p>\u201eProteine sind keine starren Gebilde\u201c, erkl\u00e4rt Prof. Giulia Rossetti (J\u00fclicher Institut f\u00fcr Neurowissenschaften und Medizin, Computational Biomedicine, und J\u00fclich Supercomputer Centre), eine der Hauptautor\/-innen der Studie. \u201eSie sind dreidimensional, st\u00e4ndig in Bewegung und \u00e4u\u00dferst flexibel. So kann eine Mutation fern des aktiven Zentrums dennoch dessen Plastizit\u00e4t und Bindungseigenschaften substanziell ver\u00e4ndern.\u201c<\/p>\n\n\n\n<p>Um genauer zu verstehen, welche weiteren Faktoren die Form und Funktion des Enzyms beeinflussen, untersuchte die Gruppe von <a href=\"https:\/\/www.h-its.org\/de\/people\/prof-dr-rebecca-wade\/\" target=\"_blank\" rel=\"noreferrer noopener\">Rebecca Wade <\/a>vom Heidelberger Institut f\u00fcr Theoretische Studien (HITS) gemeinsam mit dem J\u00fclicher Team und Forschenden des Stockholmer Royal Institute of Technology (KTH) mehr als 30.000 m\u00f6gliche r\u00e4umliche Anordnungen seiner dreidimensionalen Form. Dabei half den Forschenden das <a href=\"https:\/\/www.h-its.org\/de\/software\/trapp\/\" target=\"_blank\" rel=\"noreferrer noopener\">Analysewerkzeug TRAPP<\/a>, das am HITS entwickelt wurde, die \u201eEinzelschnappsch\u00fcsse\u201c zu ordnen und die am besten passenden Strukturen zu finden, die dann von Giulia Rosetti und ihrem Team am Forschungszentrum J\u00fclich gescreent wurden. \u201eDas ist wie ein Trickfilm, der aus vielen Einzelschnappsch\u00fcssen zusammengesetzt ist\u201c, erkl\u00e4rt Rossetti. \u201eSo haben wir berechnet, welche Molek\u00fcle theoretisch in diese m\u00f6glichen Formationen hineinpassen k\u00f6nnten.\u201c&nbsp;<\/p>\n\n\n\n<p>Dieses Forschungsprojekt zeigt einmal mehr den Wert interdisziplin\u00e4rer transeurop\u00e4ischer Netzwerke und Infrastrukturen wie EXSCALATE4CORONAVIRUS und HBP, wenn es darum geht Expertise und Ressourcen effektiv zu b\u00fcndeln und neue Ans\u00e4tze f\u00fcr die Wirkstoffforschung zu entwickeln. Und so wird auch die weiterf\u00fchrende Forschung an diesem Projekt die FENIX-Infrastruktur des \u201eHuman Brain Project\u201c nutzen.<\/p>\n\n\n\n<p><em>Publication in <\/em>ACS Pharmacol. Transl. Sci.<a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsptsci.0c00215\">https:\/\/pubs.acs.org\/doi\/10.1021\/acsptsci.0c00215<\/a><em><\/em><\/p>\n\n\n\n<p><a href=\"https:\/\/www.fz-juelich.de\/SharedDocs\/Pressemitteilungen\/UK\/DE\/2021\/2021-03-18-rossetti.html\" target=\"_blank\" rel=\"noreferrer noopener\">Pressemitteilung des Forschungszentrums J\u00fclich<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Ein europ\u00e4isches Forschungsteam hat wirksame Molek\u00fcle ausfindig gemacht, die die SARS-CoV-2-Hauptprotease hemmen \u2013 ein vielversprechendes Angriffsziel f\u00fcr antivirale &#8230;<\/p>\n","protected":false},"author":58,"featured_media":41993,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"inline_featured_image":false,"footnotes":""},"categories":[1,92],"hits-research-group":[1298],"class_list":["post-43990","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-gruppen-news","category-wissenschaftsnews","hits-research-group-mcm-de"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.2 - 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