Synthesis, characterization, crystal structure, biological activities, and molecular docking study of the (NHC)Pd(II)(Morp) (NHC: N-heterocyclic carbene, Morp: Morpholine) complexes

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dc.authoridAktaş, Aydın/0000-0001-8496-6782
dc.authoridTASKIN TOK, Tugba/0000-0002-0064-8400
dc.authoridTaslimi, Parham/0000-0002-3171-0633
dc.authorwosidAktaş, Aydın/J-6194-2019
dc.authorwosidTASKIN TOK, Tugba/A-8885-2016
dc.contributor.authorAktas, Aydin
dc.contributor.authorTaslimi, Parham
dc.contributor.authorBal, Selma
dc.contributor.authorCelepci, Duygu Barut
dc.contributor.authorGok, Yetkin
dc.contributor.authorTaskin-Tok, Tugba
dc.contributor.authorAygun, Muhittin
dc.date.accessioned2024-08-04T20:55:58Z
dc.date.available2024-08-04T20:55:58Z
dc.date.issued2024
dc.departmentİnönü Üniversitesien_US
dc.description.abstractIn this paper, a new palladium -based (NHC)Pd(II)(Morp) complexes (NHC: N -heterocyclic carbene, Morp: morpholine) were prepared. The NHC ligand in these complexes bears the 2-chloro-4-fluorobenzyl group. All complexes were fully characterized by 1 H, 13 C NMR, FTIR spectroscopic and elemental analysis methods. The crystal structure of complex 1f has been determined by using single-crystal X-ray diffraction. Furthermore, all complexes were investigated for their ability to inhibit enzymes. All complexes exhibited highly potent inhibition effects on acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes (K i values are in the range of 97.84 +/- 8.97 to 132.28 +/- 11.63 mu M and 18.24 +/- 2.08 to 39.08 +/- 5.28 mu M for AChE and BChE, respectively). Designing of reported complexes is impacted by molecular docking study, because with molecular docking study, it will lead to future researches by illuminating the interaction mechanism of complexes 1a , 1b , 1c and 1f with potential activity against target AChE and BChE enzymes at molecuar level.en_US
dc.description.sponsorshipInonu University Faculty of Science Department of Chemistry [2010.KB.FEN.13]en_US
dc.description.sponsorshipThe Inonu University Faculty of Science Department of Chemistry is acknowledged by the authors for the compound characterisation. The Oxford Rigaku Xcalibur Eos Diffractometer was used by the authors with gratitude to Dokuz Eyluel University (bought under University Research Grant No: 2010.KB.FEN.13) . TTT expresses gratitude to Esin Aki Yalcin and the research team for their technical support. A portion of the numerical calculations used in this study were carried out at the High Performance and Grid Computing Center (TUBITAK ULAKBIM) using TRUBA capabilities.en_US
dc.identifier.doi10.1016/j.poly.2024.117016
dc.identifier.issn0277-5387
dc.identifier.issn1873-3719
dc.identifier.scopus2-s2.0-85192204186en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.poly.2024.117016
dc.identifier.urihttps://hdl.handle.net/11616/101967
dc.identifier.volume257en_US
dc.identifier.wosWOS:001239162700001en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofPolyhedronen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAcetylcolineesteraseen_US
dc.subjectButylcolineesteraceen_US
dc.subjectCrystal structureen_US
dc.subjectMolecular dockingen_US
dc.subjectN -heterocyclic carbeneen_US
dc.titleSynthesis, characterization, crystal structure, biological activities, and molecular docking study of the (NHC)Pd(II)(Morp) (NHC: N-heterocyclic carbene, Morp: Morpholine) complexesen_US
dc.typeArticleen_US

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