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

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dc.authorscopusid57210844522
dc.authorscopusid24923510500
dc.authorscopusid8235840100
dc.authorscopusid55657609500
dc.authorscopusid6508161441
dc.authorscopusid7004135227
dc.authorscopusid12786703000
dc.contributor.authorÖzdemir, Mücahit
dc.contributor.authorKöksoy, Baybars
dc.contributor.authorCeyhan, Deniz
dc.contributor.authorSayın, Koray
dc.contributor.authorErçağ, Erol
dc.contributor.authorBulut, Mustafa
dc.contributor.authorYalçın, Bahattin
dc.date.accessioned2022-05-11T14:03:23Z
dc.date.available2022-05-11T14:03:23Z
dc.date.issued2020
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
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. Sarma. © 2020 Informa UK Limited, trading as Taylor & Francis Group.
dc.identifier.doi10.1080/07391102.2020.1863263
dc.identifier.issn0739-1102
dc.identifier.scopus2-s2.0-85098510964
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1080/07391102.2020.1863263
dc.identifier.urihttps://hdl.handle.net/20.500.11776/4686
dc.identifier.wosWOS:000603857200001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorCeyhan, Deniz
dc.institutionauthorErçağ, Erol
dc.language.isoen
dc.publisherTaylor and Francis Ltd.
dc.relation.ispartofJournal of Biomolecular Structure and Dynamics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectCoronavirus
dc.subjectcoumarin
dc.subjectdrug design
dc.subjectMM-PBSA
dc.subjectmolecular docking
dc.subjectSARS-CoV-2
dc.titleDesign and in silico study of the novel coumarin derivatives against SARS-CoV-2 main enzymes
dc.typeArticle

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