Design and in silico study of the novel coumarin derivatives against SARS-CoV-2 main enzymes

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dc.authorid0000-0001-7939-5380en_US
dc.contributor.authorOzdemir, Mucahit
dc.contributor.authorKöksoy, Baybars
dc.contributor.authorCeyhan, Deniz
dc.contributor.authorSayin, Koray
dc.contributor.authorErcag, Erol
dc.contributor.authorBulut, Mustafa
dc.date.accessioned2021-03-20T20:09:14Z
dc.date.available2021-03-20T20:09:14Z
dc.date.issued2022
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.description.abstractThe novel coronavirus (SARS-CoV-2) causes severe acute respiratory syndrome and can be fatal. In particular, antiviral drugs that are currently available to treat infection in the respiratory tract have been experienced, but there is a need for new antiviral drugs that are targeted and inhibit coronavirus. The antiviral properties of organic compounds found in nature, especially coumarins, are known and widely studied. Coumarins, which are also metabolites in many medicinal drugs, should be investigated as inhibitors against coronavirus due to their pharmacophore properties (low toxicity and high pharmacokinetic properties). The easy addition of substituents to the chemical structures of coumarins makes these structures unique for the drug design. This study focuses on factors that increase the molecular binding and antiviral properties of coumarins. Molecular docking studies have been carried out to five different proteins (Spike S1-subunit, NSP5, NSP12, NSP15, and NSP16) of the SARS-CoV-2 and two proteins (ACE2 and VKORC1) of human. The best binding scores for 17 coumarins were determined for NSP12 (NonStructural Protein-12). The highest score (-10.01 kcal/mol) in the coumarin group is 2-morpholinoethan-1-amine substituted coumarin. Molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) analyses of selected ligand-protein complexes were performed. The binding energies in each 5 ns were calculated and it was found that the interaction between ligand and target protein were stable. Communicated by Ramaswamy H. Sarmaen_US
dc.description.sponsorshipSivas Cumhuriyet University Scientific Research Project Directorate [RGD-020]; MNG Holdingen_US
dc.description.sponsorshipThe numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance, and Grid Computing Center (TRUBA resources). We thank MNG Holding for their support. In this study, machinery and equipment obtained from the RGD-020 project of Sivas Cumhuriyet University Scientific Research Project Directorate were used in MM-PBSA Analyses. For this reason, we thank Sivas Cumhuriyet University Scientific Research Project Directorate.en_US
dc.identifier.doi10.1080/07391102.2020.1863263en_US
dc.identifier.endpage4920
dc.identifier.issn0739-1102
dc.identifier.issn1538-0254
dc.identifier.issue11
dc.identifier.pmid33357038en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage4905
dc.identifier.urihttp://doi.org/10.1080/07391102.2020.1863263
dc.identifier.urihttps://hdl.handle.net/20.500.12885/319
dc.identifier.volume40
dc.identifier.wosWOS:000603857200001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorKöksoy, Baybars
dc.language.isoenen_US
dc.publisherTaylor & Francis Incen_US
dc.relation.ispartofJournal Of Biomolecular Structure & Dynamicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCoronavirusen_US
dc.subjectSARS-CoV-2en_US
dc.subjectMM-PBSAen_US
dc.subjectcoumarinen_US
dc.subjectmolecular dockingen_US
dc.subjectdrug designen_US
dc.titleDesign and in silico study of the novel coumarin derivatives against SARS-CoV-2 main enzymesen_US
dc.typeArticleen_US

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