In silico, 6lu7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2

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dc.authorid0000-0001-7939-5380en_US
dc.contributor.authorÖzdemir, M.
dc.contributor.authorKöksoy, Baybars
dc.contributor.authorCeyhan, D.
dc.contributor.authorBulut, M.
dc.contributor.authorYalçın, B.
dc.date.accessioned2021-03-20T20:26:56Z
dc.date.available2021-03-20T20:26:56Z
dc.date.issued2020
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Bölümüen_US
dc.description.abstractThe new emerging coronavirus (SARS-CoV-2) has become a global health problem with very rapid transmission from person to person, causing severe acute respiratory problems. In the circumstance, the discovery of vaccines or drugs to eradicate or reduce the impact of the COVID-19 has made it imperative to develop new approaches. In the current situation, many drugs on the drug bank have been researched computationally, and there has not been an emphasis on synthetic effort. We tested 42 coumarin derivatives (1a-14c) containing 14 different substituents, which are secondary metabolites of plants, and the anticoagulant Coumadin (warfarin) drug as a reference by Molecular Docking calculation technique on 6LU7 main protease of the coronavirus. Optimized geometries, electron motions and energy values of all coumarins were also determined using the Density Functional Theory (DFT) method. The drug properties of coumarins were estimated using the ADME-Tox test method. Coumarins formed strong interactions with HIS41, CYS145, and other amino acids in the active site of the main protease. In general, 6,7-dihydroxy-3-phenylcoumarin derivatives gave relatively higher scores, and for all coumarins, biphenyl (for 10a,-8.6 kcal/mol; 10b,-8.3 kcal/mol; 10c,-7.9 kcal/mol) and 4-trifluoromethylphenyl (for 13a,-8.1 kcal/mol; 13b,-8.1 kcal/mol; 13c-8.3 kcal/mol) substituted coumarin had the highest score. The coumarins data reported in this study serves as a stepping stone for in vitro and in vivo experimental research for vaccine development purposes. © 2020, Turkish Chemical Society. All rights reserved.en_US
dc.description.sponsorshipThe numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).en_US
dc.identifier.doi10.18596/jotcsa.753157en_US
dc.identifier.endpage712en_US
dc.identifier.issn2149-0120
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-85090663639en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage691en_US
dc.identifier.urihttp://doi.org/10.18596/jotcsa.753157
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1358
dc.identifier.volume7en_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorKöksoy, Baybars
dc.language.isoenen_US
dc.publisherTurkish Chemical Societyen_US
dc.relation.ispartofJournal of the Turkish Chemical Society, Section A: Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCoumarinsen_US
dc.subjectCOVID-19 main proteaseen_US
dc.subjectDrug designen_US
dc.subjectMolecular dockingen_US
dc.subjectSARS-CoV-2en_US
dc.titleIn silico, 6lu7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2en_US
dc.typeArticleen_US

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