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Öğe New silver N-heterocyclic carbenes complexes: Synthesis, molecular docking study and biological activities evaluation as cholinesterase inhibitors and antimicrobials(Elsevier, 2021) Lasmari, Sarra; Ikhlef, Sofiane; Boulcina, Raouf; Mokrani, El Hassen; Bensouici, Chawki; Gurbuz, Nevin; Dundar, MuhmammedWe focused our study for the conception and the synthesis of a new series of Silver (I) N-heterocyclic carbene complexes which were obtained from the corresponding N-heterocyclic carbene (NHC) precursors and their unsymmetrical benzimidazolium salts. These new Ag-NHC complexes were screened for their antibacterial, antifungal, and anti-cholinesterase activities. The biological activities of synthesized products were compared with standard drugs. N-heterocyclic carbenes 2a-f and complexes 3a-f exhibited moderate antibacterial and antifungal activities. The results proved that the compounds indicated moderate to excellent activity against both AChE and BuChE. It was found that most of the complexes displayed good AChE and BuChE inhibitory activities. In particular, compounds 3c and 3e were the most potent inhibitors in the series with IC50 values of 8.56 +/- 1.17 mu M and 5.05 +/- 0.30 mu M against AChE and BChE, respectively. Docking studies revealed that compounds 3c and 3e bind manly to the catalytic anionic site (CAS) of the AChE, and BChE respectively. (C) 2021 Elsevier B.V. All rights reserved.Öğe New Silver N-Heterocyclic Carbenes Complexes: Synthesis, Molecular Docking Study and Biological Activities Evaluation as cholinesterase inhibitors and antimicrobials (vol 1238, 130399, 2021)(Elsevier, 2021) Lasmari, Sarra; Ikhlef, Sofiane; Boulcina, Raouf; Mokrani, El Hassen; Bensouici, Chawki; Gurbuz, Nevin; Dundar, Muhmammed[Abstract Not Available]Öğe Palladium (II)-N-heterocyclic Carbene Complexes: Synthesis, Molecular Docking, UV-Vis Absorption and Enzyme Inhibition(Bentham Science Publ Ltd, 2024) Ikhlef, Sofiane; Lasmari, Sarra; Mokrani, El Hassen; Boulcina, Raouf; Bensouici, Chawki; Gurbuz, Nevin; Ozdemir, IsmailBackground Alzheimer's disease is the most prevalent form of dementia; it affects the brain regions responsible for thought, memory, and language. Dementia cannot currently be cured by any medication. Objective We aimed to synthesize Pd-NHC type PEPPSI and investigate their biological activity in anticholinesterase enzymes. Methods In this study, we described preparing a series of Pd-NHC type PEPPSI obtained from their unsymmetrical benzimidazolium salts. These complexes (3a-f) were synthesized from the 2-chloromethyl-1,3-dioxalane benzimidazolium salts, PdCl2, KBr and pyridine. The compounds (3a-f) were tested against two enzymes (AChE and BChE). Results The results showed that most of the Palladium-NHC complexes effectively inhibited AChE with IC50 values in the range of 4.94 - 40.03 mu M, and for BChE are in the range of 4.21 - 21.28 mu M. The results showed that the compound (3a) was the most potent inhibitor activity against both AChE and BChE. The inhibition parameter (IC50) was calculated by the spectrophotometric method. The inhibitory effects of the synthesized Pd-NHCs were compared to galantamine as a clinical cholinergic enzyme inhibitor. Additionally, Molecular docking is carried out to estimate the binding pattern between the newly synthesized compounds and both AChE and BChE active sites. Conclusion The results demonstrated that all synthesized compounds show excellent to moderate inhibition against the examined enzymes (AChE/BChE).Öğe Synthesis, Molecular Docking, Anti-cholinesterase Activity, Theoretical Investigation, and Catalytic Effect of New Encumbered N-benzyladamantyl Substituted Imidazolidin-2-ylidene Carbene Pd-PEPPSI Complexes(Bentham Science Publ Ltd, 2024) Ikhlef, Sofiane; Lasmari, Sarra; Zendaoui, Saber Mustapha; Mokrani, El Hassen; Tebbani, Dahmane; Gurbuz, Nevin; Bensouici, ChawkiThis study aimed to describe the preparation of novel PEPPSI type Pd(II)-NHC complexes bearing N-benzyladamantyl substituted imidazolidin-2-ylidene group. All synthesized compounds were characterized by using H-1-NMR and C-13-NMR spectroscopies, FTIR, and elemental analysis techniques. One of the objectives of this study was the synthesis of Pd-NHC complexes with AChE/BChE inhibition activities. Among all the tested compounds, complexes 4b and 4c were found to have the most high potential AChE and BChE inhibitory activities with IC50 values of 21.57 +/- 0.23 Mm and 15.78 +/- 0.39 Mm, respectively. Conducting molecular docking studies helped us in gathering crucial information about the main binding interactions of inhibitors and enzymes, and the results were in agreement with the biological evaluation. The synthesized Pd-NHC complexes were employed for catalyzing the direct C2- and C5-arylation reaction between aryl (hetero) halide and a variety of heterocyclic systems. In both cases (C2 and C5-arylation), Pd-NHC complexes catalysts provided access to the arylated heterocycles in good to high yields in the presence of 1 mol% catalyst loading at 150 degrees C. The DFT theoretical investigation showed that the Pd-NHC complexes were of ML2X2 type, where the the Pd(II) cation had a square planar geometry. The interaction energies obtained by energy decomposition analysis (EDA) demonstrated that the 4d and 4e complexes were more stable in the presence of more methyl substituents. The chemical indicators demonstrated that the less stable 4c complex was more reactive in regard to the chemical hardness, chemical potential, and electrophilicity values.
