Synthesis and molecular docking study of novel COVID-19 inhibitors

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dc.authorscopusid6506383580
dc.authorscopusid8235840100
dc.authorscopusid6508161441
dc.contributor.authorGERÇEK, Z.
dc.contributor.authorCeyhan, Deniz
dc.contributor.authorErçağ, Erol
dc.date.accessioned2022-05-11T14:31:06Z
dc.date.available2022-05-11T14:31:06Z
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, 1H-NMR, 13C-NMR, and mass spectroscopy. The compounds presented with their synthesis are inhibitory core structures against SARS-CoV-2 infection. © 2021 TUBITAK. All rights reserved.
dc.description.sponsorshipZonguldak Bülent Ecevit Üniversitesi, ZBEÜ: 2020-72118496-03
dc.description.sponsorshipThe authors thank MNG Holding for their help and Zonguldak Bülent Ecevit University for sponsored this project with a grant number 2020-72118496-03.
dc.identifier.doi10.3906/kim-2012-55
dc.identifier.endpage718
dc.identifier.issn1300-0527
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-85110944381
dc.identifier.scopusqualityQ3
dc.identifier.startpage704
dc.identifier.trdizinid526228
dc.identifier.urihttps://doi.org/10.3906/kim-2012-55
dc.identifier.urihttps://hdl.handle.net/20.500.11776/7317
dc.identifier.volume45
dc.indekslendigikaynakScopus
dc.indekslendigikaynakTR-Dizin
dc.institutionauthorCeyhan, Deniz
dc.institutionauthorErçağ, Erol
dc.language.isoen
dc.publisherTUBITAK
dc.relation.ispartofTurkish Journal of Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAntiviral drug
dc.subjectCOVID-19
dc.subjectMolecular docking study
dc.subjectSARS-CoV-2
dc.titleSynthesis and molecular docking study of novel COVID-19 inhibitors
dc.typeArticle

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