Investigation of Antiviral Activities of Nickel and Copper Complexes with Macrocyclic Ligands against Crimean-Congo Hemorrhagic Fever by In Silico Calculations

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dc.contributor.authorErkan, Sultan
dc.contributor.authorBulut, Niyazi
dc.contributor.authorKarakaş, Duran
dc.date.accessioned2024-10-26T17:34:05Z
dc.date.available2024-10-26T17:34:05Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractFor the first time, electronic characteristics of potential drug candidates and their inhibitory activities have been linked thanks to this work. Synthesized copper and nickel complexes with trans-N1,N8-bis(2-cyanoethyl)-2,4,4,9,11,11-hexamethyl-1,5,8,12-tetraazacyclotetradecane (tet-bx) ligand, as well as the proposed hypothetical complexes, were properly examined by the appropriate calculation method in atomic and molecular dimensions. The appropriate calculation level was achieved by using the IR spectroscopic data of the tet-bx ligand. The experimental and calculated bond stretching frequencies were compared for synthesized complexes [Ni(tet-bx)](ClO4)2 (1), [Cu(tet-bx)](ClO4)2 (2), [Ni(tet-bx)(NCS)2] (3), and [Ni(tet-bx)(ClO4)Cl] (5). Some bond stretching frequencies of hypothetical complexes [Cu(tet-bx)(NCS)2] (4) and [Cu(tet-bx)(ClO4)Cl] (6) have also been proposed and their molecular structure were determined. To analyze the electronic behavior of the examined complexes at the atomic level, Fukui function indices (nucleophilic f+ and electrophilic f- populations) were determined. Furthermore, antibacterial and antiviral inhibition efficiency of the complexes against Crimean-Congo hemorrhagic fever has been investigated by docking studies
dc.identifier.doi10.17776/csj.1375105
dc.identifier.endpage732
dc.identifier.issn2587-2680
dc.identifier.issn2587-246X
dc.identifier.issue4
dc.identifier.startpage723
dc.identifier.trdizinid1215657
dc.identifier.urihttps://doi.org/10.17776/csj.1375105
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1215657
dc.identifier.urihttps://hdl.handle.net/20.500.12418/23495
dc.identifier.volume44
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofCumhuriyet Science Journal
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectMolecular Docking
dc.subjectFukui function indices
dc.subjectCrimean-Congo
dc.titleInvestigation of Antiviral Activities of Nickel and Copper Complexes with Macrocyclic Ligands against Crimean-Congo Hemorrhagic Fever by In Silico Calculations
dc.typeArticle

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