1. Ktisis Cyprus University of Technology
  2. Cyprus University of Technology (Research Output)
  3. Άρθρα/Articles
Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.14279/24342
DC FieldValueLanguage
dc.contributor.authorPanagiotopoulos, Athanasios-
dc.contributor.authorKarakasiliotis, Ioannis-
dc.contributor.authorKotzampasi, Danai Maria-
dc.contributor.authorDimitriou, Marios-
dc.contributor.authorSourvinos, George-
dc.contributor.authorKampa, Marilena-
dc.contributor.authorPirintsos, Stergios-
dc.contributor.authorCastanas, Elias-
dc.contributor.authorDaskalakis, Vangelis-
dc.date.accessioned2022-02-18T09:46:35Z-
dc.date.available2022-02-18T09:46:35Z-
dc.date.issued2021-10-01-
dc.identifier.citationMolecules, 2021, vol. 26, no. 19, articl. no.6068en_US
dc.identifier.issn14203049-
dc.identifier.urihttps://hdl.handle.net/20.500.14279/24342-
dc.description.abstract3CL-Pro is the SARS-CoV-2 main protease (MPro). It acts as a homodimer to cleave the large polyprotein 1ab transcript into proteins that are necessary for viral growth and replication. 3CL-Pro has been one of the most studied SARS-CoV-2 proteins and a main target of therapeutics. A number of drug candidates have been reported, including natural products. Here, we employ elaborate computational methods to explore the dimerization of the 3CL-Pro protein, and we for-mulate a computational context to identify potential inhibitors of this process. We report that for-tunellin (acacetin 7-O-neohesperidoside), a natural flavonoid O-glycoside, and its structural analogs are potent inhibitors of 3CL-Pro dimerization, inhibiting viral plaque formation in vitro. We thus propose a novel basis for the search of pharmaceuticals as well as dietary supplements in the fight against SARS-CoV-2 and COVID-19.en_US
dc.formatpdfen_US
dc.language.isoenen_US
dc.relation.ispartofMoleculesen_US
dc.rights© The Author(s). This is an open access article distributed under the Creative Commons Attribution License.en_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectCOVID-19en_US
dc.subjectSARS-CoV-2en_US
dc.subjectMolecular simulationsen_US
dc.subjectMetadynamicen_US
dc.subjectNatural productsen_US
dc.titleNatural polyphenols inhibit the dimerization of the sars-cov-2 main protease: The case of fortunellin and its structural analogsen_US
dc.typeArticleen_US
dc.collaborationUniversity of Creteen_US
dc.collaborationDemocritus University of Thraceen_US
dc.collaborationNature Crete Pharmaceuticalsen_US
dc.collaborationCyprus University of Technologyen_US
dc.subject.categoryOther Medical Sciencesen_US
dc.journalsOpen Accessen_US
dc.countryGreeceen_US
dc.countryCyprusen_US
dc.subject.fieldMedical and Health Sciencesen_US
dc.publicationPeer Revieweden_US
dc.identifier.doi10.3390/molecules26196068en_US
dc.identifier.pmid34641612-
dc.identifier.scopus2-s2.0-85116966095-
dc.identifier.urlhttps://api.elsevier.com/content/abstract/scopus_id/85116966095-
dc.relation.issue19en_US
dc.relation.volume26en_US
cut.common.academicyear2020-2021en_US
item.languageiso639-1en-
item.cerifentitytypePublications-
item.openairetypearticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_6501-
item.fulltextWith Fulltext-
item.grantfulltextopen-
crisitem.journal.journalissn1420-3049-
crisitem.journal.publisherMDPI-
crisitem.author.deptDepartment of Chemical Engineering-
crisitem.author.facultyFaculty of Geotechnical Sciences and Environmental Management-
crisitem.author.orcid0000-0001-8870-0850-
crisitem.author.parentorgFaculty of Geotechnical Sciences and Environmental Management-
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