Design and evaluation of ester-containing PEPPSI Type Pd(II)NHC complexes as multitarget enzyme inhibitors

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dc.contributor.authorAktas, Aydin
dc.contributor.authorKaya, Gulsen
dc.contributor.authorTaslimi, Parham
dc.contributor.authorIzmirli, Merve
dc.contributor.authorTaskin-Tok, Tugba
dc.contributor.authorKarabiyik, Hasan
dc.contributor.authorGok, Yetkin
dc.date.accessioned2026-04-04T13:34:53Z
dc.date.available2026-04-04T13:34:53Z
dc.date.issued2026
dc.departmentİnönü Üniversitesi
dc.description.abstractThis work reports the synthesis and characterization of a series of PEPPSI-type (NHC)PdBr2(Py) complexes bearing ester-functionalized N-heterocyclic carbene (NHC) ligands. The complexes were characterized using 1H and 13C NMR, FTIR spectroscopy, and X-ray crystallography. Single-crystal X-ray diffraction confirmed the square-planar geometry around the Pd(II) center. The synthesized complexes demonstrated significant inhibitory ability against alpha-glycosidase, acetylcholinesterase (AChE), and butyrylcholinesterase (BChE), with Ki values ranging from 17.63 +/- 2.65 to 106.13 +/- 3.78 nM. Molecular docking studies revealed key interactions between the complexes and the active sites of the target enzymes, providing insights into their inhibitory mechanisms. Notably, complexes 1f, 1i, and 1e exhibited the highest potency, suggesting their potential as therapeutic agents for metabolic and neurodegenerative disorders.
dc.description.sponsorshipDokuz Eyluel University [2010.KB.FEN.13]
dc.description.sponsorshipThe authors thank the Inonu University Faculty of Science Department of Chemistry for the characterization of complexes. The authors acknowledge to Dokuz Eyluel University for the use of the Oxford Rigaku Xcalibur Eos Diffractometer (received under University Research Grant No: 2010.KB.FEN.13) . The authors also thanks Esin Ak & imath; Yalcin and the research group for technical assistance. The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).
dc.identifier.doi10.1016/j.molstruc.2025.143950
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.orcid0000-0002-0064-8400
dc.identifier.scopus2-s2.0-105016094164
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2025.143950
dc.identifier.urihttps://hdl.handle.net/11616/109477
dc.identifier.volume1350
dc.identifier.wosWOS:001576813700009
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
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/closedAccess
dc.snmzKA_WOS_20250329
dc.subjectAcetylcholinesterase
dc.subjectCarbonic anhydrase
dc.subjectDocking simulations
dc.subjectNHC
dc.subjectPEPPSI
dc.subjectXRD
dc.titleDesign and evaluation of ester-containing PEPPSI Type Pd(II)NHC complexes as multitarget enzyme inhibitors
dc.typeArticle

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