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Antimicrobial activities of bis-(N-alkylbenzimidazole)-cobalt(II) and zinc (II) complexes
(Elsevier, 2023) Sahin, Neslihan; Ustuen, Elvan; Ozdemir, Ilknur; Gunal, Selami; Ozdemir, Namik; Bulbul, Hakan; Gurbuz, Nevin
Eight benzimidazole precursors (L), namely 1-allyl-benzimidazole, 1-methallyl-benzimidazole, 1-isopropyl-benzimidazole, 1-(3-methyloxetan-3-yl)methyl-benzimidazole, 1-allyl-5,6-dimethyl-benzimidazole, 1-methallyl-5,6dimethyl-benzimidazole, 1-isopropyl-5,6-dimethyl-benzimidazole and 1-(3-methyloxetan-3-yl)methyl-5,6dimethyl-benzimidazole, were coordinated to cobalt(II) and zinc(II) cations to form complexes of the type [MCl2L2]. Single-crystal X-ray structures were determined for two cobalt(II) and for one zinc(II) complexes and confirmed their tetrahedral molecular geometry. The antibacterial and antifungal activities of these two series of cobalt(II) and zinc(II) complexes were studied against Gram-negative (Escherichia coli, Pseudomonas aeruginosa, Acinetobacter baumannii and Klebsiella pneumoniae), Gram-positive (Staphylococcus aureus, methicillin-resistant S. aureus and Enterococcus faecalis) bacteria and fungal strains (Candida albicans and Candida glabrata). Overall, cobalt(II) complexes were more effective than the zinc(II) complexes against all microorganisms. The most significant results were obtained with the two dichloro-bis(1-allyl-5,6-dimethylbenzimidazole)-cobalt(II) and dichloro-bis(1-methallyl-5,6-dimethylbenzimidazole)-cobalt(II) complexes against Candida albicans and Candida glabrata fungi with measured minimal inhibitory concentrations as low as 0.024 mu mol/mL, values close to those obtained with the commercially available drug Flucanozole (0.020 mu mol/mL).
Antimicrobial activity, inhibition of biofilm formation, and molecular docking study of novel Ag-NHC complexes
(Elsevier Science Sa, 2021) Sahin, Neslihan; Ustun, Elvan; Tutar, Ugur; Celik, Cem; Gurbuz, Nevin; Ozdemir, Ismail
In this study, we reported the synthesis of a new series of Silver(I)-N-heterocyclic carbene complexes which were obtained from the corresponding new N-heterocyclic carbene (NHC) precursors. All new compounds were characterized by elemental analysis, FT-IR, LC-MS, H-1 NMR, and C-13{H-1} NMR spectroscopy. These new N-heterocyclic carbene precursors and Ag(I)-NHC complexes were evaluated for their antibacterial, antifungal, and antibiofilm activities. The biological activities of synthesized products were compared with standard drugs. All compounds have moderate antibacterial and antibiofilm activities. In particular, while compound 2a was found to be the best inhibitor of E. coli biofilms, while compound 2d inhibited C. albicans biofilm at the highest rate. All the compounds were also analyzed by molecular docking methods with the certain target molecules. (C) 2021 Elsevier B.V. All rights reserved.
ARYLATION OF ANILINE AND AMINES BY Pd-(N-HETEROCYCLIC CARBENE) COMPLEXES
(Pergamon-Elsevier Science Ltd, 2017) Sahin, Neslihan; Dusunceli, Serpil Demir; Ozdemir, Ismail
Aminoarenes constitute valuable building blocks in organic synthesis and an essential skeleton ubiquitously found in ligands, agrochemicals, and pharmaceuticals. This synopsis presents recent amination methods using nitrogen-heteroatom bonds as a powerful and versatile platform to rapidly synthesize diverse aminoarenes, with transition-metal catalyzed arene C-H amination. The Buchwald-Hartwig amination has been investigated theoretically and experimentally to examine the scope of possible bases under different reaction conditions. We report examples of the palladium NHC (N-heterocyclic carbene) catalyzed amination of aryl halides with anilines and amines in the presence of dimethoxyethane solvent and potassium tertiary-butoxide as a base.
Arylation of heterocyclic compounds by benzimidazole-based N-heterocyclic carbene-palladium(II) complexes
(Elsevier Science Sa, 2020) Sahin, Neslihan; Gurbuz, Nevin; Karabiyik, Hande; Karabiyik, Hasan; Ozdemir, Ismail
Specific C-H bond can be activated for arylation using aryl halide without the aid of directing the group in the case of electron-rich heteroarenes. The ability to readily generate halo substituted arylated heteroarenes is important in organic chemistry since these species are important building blocks for biochemists. In this manuscript, we report the synthesis of PEPPSI type-novel benzimidazole-based N-heterocyclic carbene-palladium(II) complexes (2a-e). All of the new compounds were fully characterized by H-1, C-13{H-1} NMR and FT-IR spectra. The structures of 2c, 2d, and 2e were determined by X-ray crystallography and the prepared complexes (2a-e) were investigated as catalysts for the direct arylation of 2-n-propylthiazole, 4,5-dimethylthiazole and 2-acetylthiophene with various aryl bromides. High catalytic activity for arylation was seen reaction using only 0.5 mol% catalyst for 1 h. (C) 2019 Elsevier B.V. All rights reserved.
Benzimidazol-2-ylidene Silver Complexes: Synthesis, Characterization, Antimicrobial and Antibiofilm Activities, Molecular Docking and Theoretical Investigations
(Mdpi, 2023) Tutar, Ugur; Celik, Cem; Ustuen, Elvan; Ozdemir, Namik; Sahin, Neslihan; Semeril, David; Gurbuz, Nevin
Five silver(I) complexes, namely chloro[1-methallyl-3-benzyl)benzimidazol-2-ylidene] silver (6), chloro[1-methallyl-3-(2,3,5,6-tetramethylbenzyl)benzimidazol-2-ylidene]silver (7), chloro[1-methallyl-3-(3,4,5-trimethoxylbenzyl)benzimidazol-2-ylidene]silver (8), chloro[1-methallyl- 3-(naphthylmethyl)benzimidazol-2-ylidene]silver (9), and chloro [1-methallyl-3-(anthracen-9-yl- methyl)benzimidazol-2-ylidene]silver (10), were prepared starting from their corresponding benzimidazolium salts and silver oxide in 71-81% yields. A single-crystal X-ray structure of 7 was determined. These five Ag-NHC complexes were evaluated for their antimicrobial and biofilm formation inhibition properties. Complex 10 exhibited high antimicrobial activities comparable to those obtained with standard drugs such as Fluconazole in contact with Staphylococcus aureus, Enterococcus faecalis, Escherichia coli, Acinetobacter baumannii, and Candida albicans. The latter complex has been shown to be very efficient in antibiofilm activity, with 92.9% biofilm inhibition at 1.9 mu g/mL on Escherichia coli. Additionally, the molecules were optimized with DFT-based computational methods for obtaining insight into the structure/reactivity relations through the relative energies of the frontier orbitals. The optimized molecules were also analyzed by molecular docking method against DNA gyrase of Escherichia coli and CYP51 from Candida albicans.
A benzimidazolium salt as effective corrosion inhibitor against the corrosion of mild steel in acidic medium: experimental and theoretical studies
(Taylor & Francis Ltd, 2022) Sahin, Neslihan; Kaya, Savas; Aydin, Ozkan; Katin, Konstantin P.; Chaouiki, Abdelkarim; Gurbuz, Nevin; Ozdemir, Ismail
A new benzimidazolium salt (1-Allyl-3-(2,3,5,6-tetramethylbenzyl)-5,6-dimethylbenzimidazoliumchloride) is characterized by using H-1 NMR and C-13(H-1) NMR spectroscopies. The corrosion inhibition performance of benzimidazolium salt for mild steel in an acidic medium is investigated with the help of both experimental and theoretical tools. The experimental part of inhibition analysis includes the use of electrochemical impedance spectroscopy (EIS), linear sweep voltammetry, potentiodynamic polarization techniques, and surface characterizations are made. In the theoretical part, Density Functional Theory calculations are performed to discuss the corrosion inhibition efficiency using quantum chemical parameters. Molecular Dynamic Simulation calculation is made to analyze adsorption properties and characteristics of synthesized molecules on mild steel. Experimental studies show that the inhibition efficiency is calculated as 97.6% from EIS results for 5 x 10(-3) M inhibitor. Both experimental analyses and theoretical calculations proved that the studied inhibitor molecule is exhibiting higher inhibition efficiency.
Copper-Catalysed Allylic Substitution Using 2,8,14,20-Tetrapentylresorcinarenyl-Substituted Imidazolium Salts
(Wiley-V C H Verlag Gmbh, 2015) Kaloglu, Murat; Sahin, Neslihan; Semeril, David; Brenner, Eric; Matt, Dominique; Ozdemir, Ismail; Kaya, Cemal
Unsymmetrical imidazolium salts, each having one nitrogen atom (N1) substituted by a cavity-shaped TPR group (TPR = 2,8,14,20-tetrapentylresorcinaren-5-yl), were tested in situ as proligands for the copper-catalysed allylic arylation of cinnamyl bromide with arylmagnesium halides. The catalytic systems produced mixtures of linear (l) and branched (b) arylated compounds in variable proportions, with the b/l ratio being the highest (78:22) for the most crowded imidazolium salt used, namely that in which the second nitrogen atom (N2) was substituted by a mesityl group. An N-heterocyclic carbene complex obtained from one of the imidazolium salts was characterised by an X-ray diffraction study.
Design, synthesis, antimicrobial activity and molecular docking study of cationic bis-benzimidazole-silver(I) complexes
(Wiley-V C H Verlag Gmbh, 2023) Ustun, Elvan; Sahin, Neslihan; Ozdemir, Ilknur; Gunal, Selami; Gurbuez, Nevin; Ozdemir, Ismail; Semeril, David
Two series of bis(1-alkylbenzimidazole)silver(I) nitrate and bis(1-alkyl-5,6-dimethylbenzimidazole)silver(I) nitrate complexes, in which the alkyl substituent is either an allyl, a 2-methylallyl, an isopropyl or a 3-methyloxetan-3-yl-methyl chain, were synthesized and fully characterized. The eight N-coordinated silver(I) complexes were screened for both antimicrobial activities against Gram-negative (Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumoniae, and Acinetobacter baumannii) and Gram-positive (Staphylococcus aureus, Staphylococcus aureus MRSA, and Enterococcus faecalis) bacteria and antifungal activities against Candida albicans and Candida glabrata strains. Moderate minimal inhibitory concentrations (MIC) of 0.087 & mu;mol/mL were found when the Gram-negative and Gram-positive bacteria were treated with the silver complexes. Nevertheless, MIC values of 0.011 & mu;mol/mL, twice lower than for the well-known fluconazole, against the two fungi were measured. In addition, molecular docking was carried out with the structure of Escherichia coli DNA gyrase and CYP51 from the pathogen Candida glabrata with the eight organometallic complexes, and molecular reactivity descriptors were calculated with the density functional theory-based calculation methods.
Direct arylation of heteroarenes by PEPPSI-type palladium-NHC complexes and representative quantum chemical calculations for the compound which the structure was determined by X-ray crystallography
(Taylor & Francis Ltd, 2019) Sahin, Neslihan; Serdaroglu, Goncagul; Dusunceli, Serpil Demir; Tahir, Muhammad Navaz; Arici, Cengiz; Ozdemir, Ismail
In this study, we synthesized five new PEPPSI-type Pd-NHC complexes with high yields around 78-83%. The structures of all complexes were characterized by FT-IR, H-1 NMR, and C-13{H-1} NMR spectroscopies. Further, the structure of 2c was determined by X-ray crystallography. The single-crystal structure of 2c shows that coordination geometry around Pd is distorted square planar. The Pd-NHC complexes were efficient catalysts for the direct C5-arylation of 2-n-butylthiazole, 2-n-butylfuran, and 2-n-butylthiophene with various aryl-bromides and showed high catalytic activity for arylation reaction using only 1 mol% catalyst loading at 130 degrees C for 1 h. The conversions for substrates containing electron-withdrawing groups were higher than for substituents containing electron-donating groups. In order to evaluate the catalytic activity of the complexes, representative electronic and spectroscopic simulations by DFT method have been performed for 2c. NBO analysis has revealed that the strongest interaction contributing to the lowering of the molecular stabilization energy for 2c is predicted as pi(C11-N27) -> pi*(N26-C28) with E-(2) = 73.93 kcal mol(-1). In addition, FMO analysis has implied that 2c is more chemically reactive because of its lower energy gap value. According to the other quantum chemical parameters, 2c is softer, better electrophile and has more charge-transfer capability than 1c.
First used of Alkylbenzimidazole-Cobalt(II) complexes as a catalyst for the N -Alkylation of amines with alcohols under solvent -free medium
(Elsevier Science Sa, 2020) Sahin, Neslihan; Yildirim, Ilkay; Ozdemir, Namik; Gurbuz, Nevin; Ozdemir, Ismail
[Abstract Not Available]
Molecular docking and electronic transition analysis of novel [Re(bbim)(bpy)(CO)3]OTf complex as a CO-releasing molecule
(Scientific Publ-India, 2019) Ustun, Elvan; Celebi, Mutlu Sonmez; Sahin, Neslihan; Dusunceli, Serpil Demir; Ozdemir, Ismail
Synthesis of CO-releasing molecules that safely deposit/transport CO has attracted great attention after the discovery of therapeutic properties of carbon monoxide, which is known to be a toxic gas. Metal carbonyl complexes seem to be the most important alternative as CO-releasing molecules. Recent developments in computational chemistry make it possible to gain many information about the properties of complexes before being synthesized. On the other hand, molecular docking methods can also give valuable information about the interaction of the molecules with tissue. The metal carbonyl complexes that were synthesized as a CO-releaser interact primarily with blood proteins when they enter the tissue; therefore, the theoretical analysis of the interaction of complexes with blood proteins can give useful information. In this study, [Re(bbim)(bpy)(CO)(3)]OTf (bbim: benzylbenzimidazole; bpy: 2,2'-bipyridyl, OTf: SO3CF3) complex was synthesized, characterized, analyzed by DFT/TDDFT based calculation method and docked into human serum albumin.
N-alkylbenzimidazole silver(I) complexes: Synthesis, biological evaluation and molecular docking study
(Pergamon-Elsevier Science Ltd, 2024) Ari, Erkan; Sahin, Neslihan; Ustun, Elvan; Dundar, Muhammed; Karci, Huseyin; Ozdemir, Lknur; Koc, Ahmet
A series of N-alkylbenzimidazole silver(I) complexes were synthesized and fully characterized by FT-IR, Mass, 1H, 13C{1H} NMR spectroscopy, and elemental analysis. Synthesized N-alkylbenzimidazole silver(I) complexes were investigated for their antimicrobial activities against bacteria Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and the fungal strains Candida albicans and Candida glabrata. All the complexes (2a-f) showed higher antimicrobial activity against bacteria than fungi strains. In particular, complexes 2b and 2e showed comparable activity to Ampicillin against Escherichia coli. Also, all complexes showed better activity than Ampicillin against Pseudomonas aeruginosa. The complex 2e showed remarkable activity against Candida albicans (12.5 mu g/mL) and Candida glabrata (25 mu g/mL). The molecules that were first optimized by DFT-based calculation methods were also analyzed by molecular docking methods against DNA gyrase of E. Coli, CYP51 from Candida glabrata, and Penicillin Binding Protein-3.
Novel Ag(I)-NHC complex: synthesis, in vitro cytotoxic activity, molecular docking, and quantum chemical studies
(Walter De Gruyter Gmbh, 2022) Serdaroglu, Goncagul; Sahin, Neslihan; Sahin-Bolukbasi, Serap; Ustun, Elvan
The importance of organometallic complexes in cancer biology has attracted attention in recent years. In this paper, we look for the in vitro cytotoxic capability of novel benzimidazole-based N-heterocyclic carbene (NHC) precursor (1) and its Ag(I)-NHC complex (2). For this purpose, these novel Ag(I)-NHC complex (2) was characterized by spectroscopic techniques (H-1, C-13{H-1} nuclear magnetic resonance (NMR), and Fourier-transform infrared spectroscopy (FT-IR)). Then, in vitro cytotoxic activities of NHC precursor (1) and Ag(I)-NHC complex (2) were investigated against MCF-7, MDA-MB-231 human breast, DU-145 prostate cancer cells, and L-929 healthy cells using MTT assay for 24, 48, and 72 h incubation times. Ag(I)-NHC complex (2) showed promising in vitro cytotoxic activity against all cell lines for three incubation times, with IC50 values lower than 5 mu M. It was also determined that (NHC) precursor (1) were lower in vitro cytotoxic activity than Ag(I)-NHC complex (2) against all cell lines. Selectivity indexes (SIs) of Ag(I)-NHC complex (2) against cancer cells were found higher than 2 for 24 and 48 h incubation time. Besides, the electronic structure and spectroscopic data of the newly synthesized precursor and its Ag-complex have been supported by density functional theory (DFT) calculations and molecular docking analysis. After, the anticancer activity of these compounds has been discussed considering the results of the frontier molecular orbital analysis. We hope that the obtained results from the experiments and computational tools will bring a new perspective to cancer research in terms of supported by quantum chemical calculations.
Novel N-Alkylbenzimidazole-Ruthenium (II) complexes: Synthesis and catalytic activity of N-alkylating reaction under solvent-free medium
(Wiley, 2019) Sahin, Neslihan; Ozdemir, Namik; Gurbuz, Nevin; Ozdemir, Ismail
In this article, direct N-alkylation reactions of amines with alcohols derivatives have been investigated. For this purpose, a new series ruthenium (II) complexes bearing N-coordinated benzimidazole complexes with have been synthesized and fully characterized by elemental analysis, FT-IR, H-1 NMR and, C-13 NMR spectroscopies. Additionally, the structures of the complexes 2b and 2c have been confirmed by X-ray crystallography. Although the N-alkylating reaction is usually performed in toluene, the catalytic study of complexes 2a-d has carried out no additional solvent and alcohol acted both as solvent and reactant of alkylating by using a little excess of alcohols. Surprisingly, conversion and selectivity of amine product for alkylation reaction have been seen high in medium solvent-free relative to in toluene.
Novel N-heterocyclic carbene silver(I) complexes: Synthesis, structural characterization, and anticancer activity
(Elsevier Science Sa, 2019) Bolukbasi, Serap Sahin; Sahin, Neslihan; Tahir, Muhammad Nawaz F.; Arici, Cengiz; Cevik, Esranur; Gurbuz, Nevin; Ozdemir, Ismail
In this study, we synthesized four novel unsymmetrically substituted NHC ligands (la-d) and their Ag(I) complexes (2a-d). All new compounds were characterized using elemental analysis, FT-IR, H-1 NMR, and C-13 NMR spectroscopy and X-ray crystallography. The molecular structure of complex 2d was elucidated through single crystal X-ray diffraction analyses. Single crystal structural studies for complex 2d show that the benzene rings (C9-C14) and the central benzimidazole ring system make dihedral angles of 85.65(11)degrees. The Ag-Cl and Ag-C single bond lengths are 2.3553(7) and 2.096(2)angstrom, respectively. The C-Ag-C/ bond angle is 168.27(7)degrees. Both salts and complexes were tested for their anti-cancer potential against three human cancer cell lines (DU-145, MCF-7, and MDA-MB-231) and non-cancer cells adipose from mouse (L-929) for 24 h, 48 h and 72 h using the MTT assays. However, the Ag(I)-NHC complexes (2a-d) showed a dose and time-dependent cytotoxic activity against all cell lines. MDA-MB-231 human breast carcinoma cells were the most sensitive to the Ag(I)-NHC complex displaying IC50 lower than 1 mu M all time points. Further, the IC(50)s for Ag(I)-NHC were higher in non-cancer cells, suggesting that complexes possessed noteworthy selectivity for human cancer cells.
Novel Silver-NHC complexes: Synthesis and anticancer properties
(Elsevier Science Sa, 2019) Sahin-Bolukbasia, Serap; Sahin, Neslihan
The aim of this study was to present the synthesis, characterization and anticancer activities of two novel benzimidazole-based NHC salts (1a-b) and their silver(I) complexes (2a-b) with methylbenzyl and isopropylbenzyl chains. All compounds were prepared using Schlenk techniques in an inert atmosphere. The carbene complexes were prepared with the interaction of carbene precursors and Ag2O. All new compounds were characterized by elemental analysis, LC-MS, FT-IR, H-1 NMR, and C-13 NMR spectroscopic techniques. The anticancer activities of the salts and complexes were determined by cell proliferation analysis using (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay on human prostate cancer cells (DU-145) and human breast cancer cells (MCF-7, MDA-MB-231). L-929, mouse adipose tissue fibroblasts were used as model normal cells. The cells were plated at a cell density of 1 x 10(5) cells in 96-well plates and treated with different concentrations (1-20 mu M) of salts and complexes during 24, 48 and 72 h. The MTT assay results indicated that the salts (1a-b) have lower anticancer activity on cancer cells than their silver(I) complexes (2a-b). It was also observed that benzimidazole salts (1a-b) and their Ag-NHC complexes (2a-b) displayed lower anticancer activities on L-929 normal cells than on cancer cells. These results highlight that the anticancer activities of N-heterocyclic carbene-silver complexes vary according to the structure of the silver complex and cell line type. (C) 2019 Elsevier B.V. All rights reserved.
Palladium-Catalyzed Cross-Coupling Reaction via C-H Activation of Furanyl and Thiofuranyl Substrates
(Mdpi, 2024) Sahin, Neslihan; Ozdemir, Ismail; Semeril, David
The present study explores the potential of four NHC-palladium(II) complexes derived from (Z)- or (E)-styryl-N-alkylbenzimidazolium salts, namely trans-dichloro-[(Z)-1-styryl- 3-benzyl-benzimidazol-2-yliden]pyridine palladium(II) (6), trans-dichloro-[(E)-1-styryl-3-benzyl- benzimidazol-2-yliden]pyridine palladium(II) (7), trans-dichloro-[(Z)-1-styryl-3-(3-fluorobenzyl)- benzimidazol-2-yliden]pyridine palladium(II) (8) and trans-dichloro-[(E)-1-styryl-3- (3-fluorobenzyl)-benzimidazol-2-yliden]pyridine palladium(II) (9), to be use as pre-catalysts for the cross-coupling reactions between furanyl or thiofuranyl derivatives and arylbromides via the C-H activation of the heterocycles. The structures of the four Pd(II) complexes have been elucidated through the use of multinuclear NMR, FT-IR and mass spectroscopy. Furthermore, the cis or trans conformation of the styryl substituents and the geometry of two different compounds was substantiated by single-crystal X-ray diffraction, which was carried out on organometallic species 6, 8 and 9. After the optimization of catalytic conditions, which was carried out with 1 mol% of pre-catalyst with KOAc as a base in dimethylacetamide at 120 degrees C for 3 h, complex 6 proved to be the most effective pre-catalyst agent, with full or quasi full conversions being observed in the cross-coupling of 4-bromoacetophenone with 2-butylfuran, 1-(2-furanyl)-ethanone, furfuryl acetate, furfural, 1-(2-thienyl)-ethanone, thenaldehyde and 2-methylthiophene.
Pd-PEPPSI: X-ray Structure, Spectroscopic Analyses, and Quantum Mechanical Studies
(Maik Nauka/Interperiodica/Springer, 2021) Kilic-Cikla, Isin; Sahin, Neslihan; Ozdemir, Namik; Gurbuz, Nevin; Ozdemir, Ismail
Pyridine enhanced precatalyst preparation stabilization and initiation (PEPPSI) complexes contain two halides, an unstable pyridine derivative and a bulky N-heterocyclic carbene (NHC) ligand. In this study, a new palladium-PEPPSI complex, dichloro[1-allyl-3-(2,3,5,6-tetramethylbenzyl)benzimidazole-2-ylidene]pyridine palladium(II), was synthesized and fully characterized by elemental analysis, X-ray crystallography, FT-IR, H-1, and C-13 NMR spectroscopy techniques. In addition, the molecular geometries, vibrational frequencies, and H-1 and C-13 NMR chemical shift values of the complex in the ground state have been calculated using the density functional theory (DFT) method with B3LLP/SDD. The frontier molecular orbitals analyses have been performed to explain the energetics and chemical reactivity of palladium-PEPPSI complex. Stability of the complex resulting from hyperconjugative interactions has been analyzed with natural bond orbital (NBO) analysis. The non-linear optical (NLO) properties have also been described calculating the polarizability and first order hyperpolarizability of the compound.
PEPPSI type complexes: Synthesis, x-ray structures, spectral studies, molecular docking and theoretical investigations
(Pergamon-Elsevier Science Ltd, 2021) Serdaroglu, Goncagul; Sahin, Neslihan; Ustun, Elvan; Tahir, Muhammad Navaz; Arici, Cengiz; Gurbuz, Nevin; Ozdemir, Ismail
In this work, three novel potent benzimidazolium-derived PEPPSI type palladium complexes, namely dichloro[1-allyl-3-benzylbenzimidazole-2-ylidene]pyridine palladium(II) (1), dichloro[1-allyl-3-(1-naphthylmethyl)benzimidazole-2-ylidene]pyridine palladium(II) (2) and dichloro[1-allyl-3-(9-anthrylmethyl)benzimidazole-2-ylidene]pyridine palladium(II) (3), were synthesized and characterized by single X-ray crystallography, FT-IR and NMR spectroscopy. The results were compared with the relevant calculated data. After structural and spectroscopic determination, the performance of the global reactivity behavior of these derivatives was evaluated by quantum chemical parameters (QCP) obtained from DFT/B3LYP and HF methods utilized with the 6-311 g**/LANL2DZ basis set. Next, NBO analyses were conducted to enlighten the possible interactions that occur for each derivative and this revealed that the main role in the lowering of the stabilization energies of all the derivatives was sourced from n -> pi* and pi -> pi* interactions. Finally, all the complexes were analyzed for their anticancer potential by the molecular docking method with VEGFR (vascular endothelial growth factor receptor), thioredoxin reductase, breast cancer and the dodecamer structure of DNA. (C) 2021 Elsevier Ltd. All rights reserved.
Resorcinarene-Functionalised Imidazolium Salts as Ligand Precursors for Palladium-Catalysed SuzukiMiyaura Cross-Couplings
(Wiley-V C H Verlag Gmbh, 2013) Sahin, Neslihan; Semeril, David; Brenner, Eric; Matt, Dominique; Ozdemir, Ismail; Kaya, Cemal; Toupet, Loic
Three imidazolium salts based on a rigid resorcinarene platform (13) were synthesised and used as catalyst precursors in the SuzukiMiyaura cross-coupling of aryl halides with phenylboronic acid. In these pro-carbene ligands, the heterocyclic moiety has one N atom connected to a C2 atom of a resorcinolic ring, and the other is substituted by an alkyl group (R=n-propyl, iso-propyl, benzyl). The methinic C atoms of the macrocyclic core are all substituted by a pentyl group. The best catalytic performances were obtained by using an imidazolium/Pd ratio of 1:1. The catalytic systems displayed high activities, which increased in the order R=n-propyl(1)

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