The iron(III) and nickel(II) complexes with tetradentate thiosemicarbazones. Synthesis, experimental, theoretical characterization, and antiviral effect against SARS-CoV-2

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dc.authoridAtasever Arslan, Belkis/0000-0001-5827-8484
dc.authoridSaylan, Cemil Can/0000-0002-3534-8352
dc.authoridKaya, Busra/0000-0003-2706-172X
dc.contributor.authorArslan, Belkis Atasever
dc.contributor.authorKaya, Busra
dc.contributor.authorSahin, Onur
dc.contributor.authorBaday, Sefer
dc.contributor.authorSaylan, Cemil Can
dc.contributor.authorUlkuseven, Bahri
dc.date.accessioned2025-03-23T19:39:23Z
dc.date.available2025-03-23T19:39:23Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractThe discovery of new inhibitors that can be used in the treatment of viral diseases, including Covid-19, is an area open to research, and there is a need for innovative compounds with increased efficiency that provide inhibition by suppressing enzyme, and receptor mechanisms. The iron(III) and nickel(II) complexes were synthesized by template condensation of 4-methoxy-salicylaldehyde with S-methylthiosemicarbazone derivatives of 1,1,1-trifluoroacetylacetone (for Fe1) and methylacetoacetate (for Ni1). The complex structures having N2O2-chelating thiosemicarbazidato ligand were identified by analytical, spectroscopic, and X-ray crystallography results. Coordination environment of iron(III) center in complex Fe1 has a distorted square pyramidal geometry consisting of the N2O2 donor set and a chlorine atom, while that of Ni1 is square plane with the set. Inhibitory effect of Fe1 compound against SARS-CoV-2 virus specific 3C-like protease enzyme was investigated experimentally. It was determined that the highest inhibition concentration of Fe1 was 100 mu M. Percent inhibition activity at this concentration was on average 30.62 +/- 3.809%. Binding of both compounds to the 3C-like protease enzyme specific to the SARS-CoV-2 virus was analyzed using docking calculations. As a result of the docking calculation of Fe1, it has been observed that the compound has a binding energy of -7.4 kcal / mol to 3CL-like protease. It has been observed that the protein amino acids GLY143, THR26, and ASN142 contribute to the high binding affinity of the Fe1. The experimental and theoretical results obtained for the two complexes support each other. (C) 2021 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2021.131166
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.pmid34316082
dc.identifier.scopus2-s2.0-85111314125
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.131166
dc.identifier.urihttps://hdl.handle.net/11486/6338
dc.identifier.volume1246
dc.identifier.wosWOS:000702899000010
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectIron
dc.subjectNickel
dc.subjectThiosemicarbazone
dc.subjectSARS-CoV-2
dc.titleThe iron(III) and nickel(II) complexes with tetradentate thiosemicarbazones. Synthesis, experimental, theoretical characterization, and antiviral effect against SARS-CoV-2
dc.typeArticle

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