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    Benzimidazolium salts bearing ester group: Synthesis, characterization, crystal structure, molecular docking studies, and inhibitory properties against metabolic enzymes
    (Elsevier, 2025) Gok, Yetkin; Kaya, Gulsen; Demir, Yeliz; Karabiyik, Hande; Taskin-Tok, Tugba; Izmirli, Merve; Aktas, Aydin
    In this work, the synthesis of several unsymmetrical benzimidazolium salts with an ester (2-ethoxy-2-oxoethyl) group on the nitrogen atom is described. The structures of all compounds were fully characterized by spectroscopic (1H, 1 H, 13 C NMR, FTIR) and analytical (elemental analysis) methods. However, single-crystal X-ray diffraction analysis elucidated the molecular and crystal structures of compounds 1a and 1c . Asymmetric units of both crystal structures contain two crystallographically independent molecules and two bromide anions. All compounds exhibited substantial inhibition against the cytosolic carbonic anhydrase isoforms (hCA I and hCA II) and acetylcholinesterase (AChE) with Ki i values 51.00-45.18 nM, 46.94-305.65 nM, and 17.57-65.68 nM, respectively. Notably, compound 1d showed extreme inhibitory effect against hCA I with 51.00+5.31 +5.31 nM (AZA: 275.44+13.32 +13.32 nM), hCA II with 46.94+5.44 +5.44 nM (AZA: 236.55+17.88 +17.88 nM) and AChE with 17.57+3.14 +3.14 nM (TAC: 80.44+6.88 +6.88 nM). In silico approach showed that compound 1d could form stable complexes with target enzymes with a different binding affinity (BE:9.01 kcal/mol for AChE;-7.22 kcal/mol for hCA II and-6.51 kcal/mol for hCA I). The results supported the medical potential of benzimidazolium salts containing ester group. They significantly lighted our knowledge about the chemistry of side groups on phenyl ring especially in the para position as compared to ortho and meta positions.
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    Design and evaluation of ester-containing PEPPSI Type Pd(II)NHC complexes as multitarget enzyme inhibitors
    (Elsevier, 2026) Aktas, Aydin; Kaya, Gulsen; Taslimi, Parham; Izmirli, Merve; Taskin-Tok, Tugba; Karabiyik, Hasan; Gok, Yetkin
    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.
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    Palladium(II) Complexes with N-Heterocyclic carbene and morpholine ligands: Synthesis, characterization, and their effects on herg1 potassium channel gene expression in the MCF-7 breast cancer cells
    (Elsevier, 2026) Eroglu, Pelin; Gok, Yetkin; Izmirli, Merve; Demirci, Ozlem; Kazak, Canan
    Acetylphenyl and various fluorinated alkyl-functionalized imidazol-2-ylidene carbene complexes of Pd(II) were prepared by the reaction of dibromo[1-(4-acetylphenyl)-3-(fluorinatedalkyl)imidazole-2-ylidene]pyridinepalladium(II) with morpholine in dichloromethane. The structures of the synthesized complexes were characterized using spectroscopic such as 1H, 13C, 19F NMR, and FT-IR and elemental analysis techniques. The Pd(II) complex 2d, incorporating an N-heterocyclic carbene (NHC) and morpholine ligand, was structurally characterized by Xray crystallography. The crystal packing reveals N-H & ctdot;Br hydrogen bonds, C-H & ctdot;F/O interactions, and C-F & ctdot;it stacking, forming a 3D network stabilized by supramolecular interactions. The cytotoxicity of the synthesized compounds (2a-f) was evaluated using the MCF-7 cell line. The anticancer activity of palladium complexes against MCF-7 cells was revealed with IC50 values ranging from 48.13-151.02 mu M. The effect of complex 2b on the gene expression of the hERG1 K+ channel was determined using the RT-qPCR method. hERG1 potassium channel gene expression decreased at the 50 mu M complex 2b concentration at 24 h.
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    Synthesis, characterization and antimicrobial properties of p-nitrobenzyl-substituted N-heterocyclic carbene silver, ruthenium and palladium complexes
    (Pergamon-Elsevier Science Ltd, 2025) Yigit, Beyhan; Onderci, Muhittin; Izmirli, Merve; Gunal, Selami; Karabiyik, Hande; Yigit, Murat; Ozdemir, Ismail
    The ruthenium, palladium, and silver complexes with N-heterocyclic carbene (NHC) ligands have been widely studied for promising anticancer activities, and they have been found to exhibit strong cytotoxic activity toward a range of cancer cells. However, the ruthenium and palladium NHC complexes have been less studied compared to silver and gold NHC complexes as antimicrobial agents. Herein, Ag, Ru, and Pd complexes of a benzimidazol-2-ylidene ligand bearing p-nitrobenzyl and diisopropylaminoethyl groups were synthesized and characterized by FT-IR, H-1 NMR and C-13 NMR spectroscopy, elemental analysis and mass spectrometry. The molecular and crystal structures of 2 and 4 were confirmed by the single-crystal X-ray diffraction (SC-XRD) method. All compounds were tested for antibacterial and antifungal activities and the minimum inhibitory concentrations were determined. The results indicates that some compounds exert effective antibacterial activity against Gram-negative and four Gram-positive bacterial strains and two yeast strains. Ag complex 2 had great antibacterial activity against Staphylococcus aureus at MIC value of 12.5 mu g/mL. However, the presence of ruthenium in the structure of the compounds increased overall antibacterial and antifungal activity.
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    Synthesis, characterization, crystal structure and bioactivity properties of the benzimidazole-functionalized PEPPSI type of Pd(II)NHC complexes
    (Elsevier, 2021) Dasgin, Semra; Gok, Yetkin; Celepci, Duygu Barut; Taslimi, Parham; Izmirli, Merve; Aktas, Aydin; Gulcin, Ilhami
    Herein, six new benzimidazole-functionalized Pd-based complexes bearing N-propylphthalimide group were synthesized. These new PEPPSI type of Pd(II)NHC complexes (PEPPSI: Pyridine Enhanced Precatalyst Preparation, Stabilization and Initiation) were prepared from the N-propylphthalimide substituted benzimidazolium salts, palladium chloride (PdCl2) and 3-chloropyridine. The structures of all (NHC)PdX2(3-chloropyridine) complexes have been clearly characterized by using NMR (H-1 and C-13), FTIR spectroscopic method, and elemental analysis techniques. Also, the structures of three of the (NHC)PdX2(3-chloropyridine) complexes were confirmed by single-crystal X-ray diffraction. Also, novel N-propylphthalimide-substituted (NHC)PdX 2 (3-chloropyridine) complexes effectively inhibited acetylcholinesterase (AChE), with Ki values in the range of 0.54 +/- 0.10 to 3.01 +/- 0.63 mu M. For butyryl-cholinesterase (BChE) was obtained with Ki values in the range of 0.82 +/- 0.11 to 5.03 +/- 0.86 mu M. For alpha-glycosidase (alpha-Gly) the most effective Ki values of 1c, 1d, and 1b were with Ki values of 23.83 +/- 5.98, 26.04 +/- 7.11, and 30.61 +/- 3.85 mu M, respectively. All novel N-propylphthalimide-substituted PEPPSI complexes and control compounds had almost similar inhibition profiles. (C) 2020 Elsevier B.V. All rights reserved.