Synthesis and molecular docking study of novel COVID-19 inhibitors

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dc.authorid0000-0003-4949-1747
dc.authorid0000-0001-5339-6940
dc.authorid0000-0002-5335-4078
dc.authorwosiddogan, inci selin/AAR-4150-2020
dc.authorwosidSellitepe, Hasan Erdinç/AAK-4458-2020
dc.contributor.authorGerçek, Zuhal
dc.contributor.authorCeyhan, Deniz
dc.contributor.authorErçağ, Erol
dc.date.accessioned2022-05-11T14:04:40Z
dc.date.available2022-05-11T14:04:40Z
dc.date.issued2021
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractIn 2020, the world tried to combat the corona virus (COVID-19) pandemic. A proven treatment method specific to Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is still not found. In this study, seven new antiviral compounds were designed for COVID-19 treatment. The ability of these compounds to inhibit COVID-19's RNA processing was calculated by the molecular docking study. It has been observed that the compounds can have high binding affinities especially against NSP12 (between -9.06 and -8.00 kcal/mol). The molecular dynamics simulation of NSP12-ZG 7 complex proved the stability of interaction. The synthesis of two most active molecules was performed by one-pot reaction and characterized by FT-IR, H-1-NMR, C-13-NMR, and mass spectroscopy. The compounds presented with their synthesis are inhibitory core structures against SARS-CoV-2 infection.
dc.description.sponsorshipZonguldak Bulent Ecevit UniversityBulent Ecevit University [2020-72118496-03]
dc.description.sponsorshipThe authors thank MNG Holding for their help and Zonguldak Bulent Ecevit University for sponsored this project with a grant number 2020-72118496-03.
dc.identifier.doi10.3906/kim-2012-25
dc.identifier.endpage718
dc.identifier.issn1300-0527
dc.identifier.issue3en_US
dc.identifier.pmid34385863
dc.identifier.startpage704
dc.identifier.urihttps://doi.org/10.3906/kim-2012-25
dc.identifier.urihttps://hdl.handle.net/20.500.11776/4706
dc.identifier.volume45
dc.identifier.wosWOS:000668365800017
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakPubMed
dc.institutionauthorCeyhan, Deniz
dc.institutionauthorErçağ, Erol
dc.language.isoen
dc.publisherScientific Technical Research Council Turkey-Tubitak
dc.relation.ispartofTurkish Journal Of Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectCOVID-19
dc.subjectSARS-CoV-2
dc.subjectmolecular docking study
dc.subjectantiviral drug
dc.subjectForce Field
dc.titleSynthesis and molecular docking study of novel COVID-19 inhibitors
dc.typeArticle

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