Synthesis and in silico studies of Novel Ru(II) complexes of Schiff base derivatives of 3-[(4-amino-5-thioxo-1,2,4-triazole-3-yl)methyl]-2(3H)-benzoxazolone compounds as potent Glutathione S-transferase and Cholinesterases Inhibitor

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dc.authoridAdiguzel, Ragip/0000-0002-7050-0575
dc.authoridOnkol, Tijen/0000-0003-3973-5728
dc.authorwosidAdiguzel, Ragip/R-4269-2017
dc.authorwosidOnkol, Tijen/AAA-2377-2021
dc.contributor.authorAdiguzel, Ragip
dc.contributor.authorTurkan, Fikret
dc.contributor.authorYildiko, Umit
dc.contributor.authorAras, Abdulmelik
dc.contributor.authorEvren, Enes
dc.contributor.authorOnkol, Tijen
dc.date.accessioned2024-08-04T20:49:15Z
dc.date.available2024-08-04T20:49:15Z
dc.date.issued2021
dc.departmentİnönü Üniversitesien_US
dc.description.abstractNovel Ru(II) complexes of Shiff base derivatives of 3-[(4-amino-5-thioxo-1,2,4-triazole-3-yl)methyl]-2(3H)benzoxazolone were synthesized. The ligands (1a-e) were confirmed by IR, H-1 NMR, and C-13 NMR spectra (only 1b and 1c). Structures of the synthesized Ru(II) complexes (2a-e) were illuminated by elemental analysis, IR, H-1 NMR, C-13 NMR, and mass spectra. As the biological studies, the inhibitory potency of the ligands and the novel synthesized complexes were evaluated against the glutathione S-transferase (GST), acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes in vitro conditions. Ki values in the range of 26.87-47.63 mu M for AChE, 23.51-42.81 mu M for BChE, and 33.14-51.73 mu M for GST, respectively. The free binding energy of most active inhibitors against AChE, BChE, and GST enzymes were detected as-10.183 kcal/mol, -9.111 kcal/mol, and -6.097 kcal/mol, respectively. All compounds docked were observed to bind in the active site of the enzymes with similar binding orientation and binding interactions with the surrounding amino acids. (C) 2021 Published by Elsevier B.V.en_US
dc.identifier.doi10.1016/j.molstruc.2021.129943
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85100063860en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.129943
dc.identifier.urihttps://hdl.handle.net/11616/99740
dc.identifier.volume1231en_US
dc.identifier.wosWOS:000621276500003en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject2(3H)-benzoxazoloneen_US
dc.subject4-amino-5-thioxo-1,2,4-triazoleen_US
dc.subjectSchiffbaseen_US
dc.subjectRuthenium complexesyen_US
dc.subjectEnzyme inhibitionen_US
dc.subjectDockingen_US
dc.titleSynthesis and in silico studies of Novel Ru(II) complexes of Schiff base derivatives of 3-[(4-amino-5-thioxo-1,2,4-triazole-3-yl)methyl]-2(3H)-benzoxazolone compounds as potent Glutathione S-transferase and Cholinesterases Inhibitoren_US
dc.typeArticleen_US

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