Design and evaluation of ester-containing PEPPSI Type Pd(II)NHC complexes as multitarget enzyme inhibitors
Küçük Resim Yok
Tarih
2026
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
This 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.
Açıklama
Anahtar Kelimeler
Acetylcholinesterase, Carbonic anhydrase, Docking simulations, NHC, PEPPSI, XRD
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1350
