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    New benzimidazolium N-heterocyclic carbene precursors and their related Pd-NHC complex PEPPSI-type: Synthesis, structures, DFT calculations, biological activity, docking study, and catalytic application in the direct arylation
    (Elsevier, 2022) Sandeli, Abd El-Krim; Boulebd, Houssem; Khiri-Meribout, Naima; Benzerka, Saida; Bensouici, Chawki; ozdemir, Namik; Gurbuz, Nevin
    New benzhydryl-5,6-dimethyl-(3-methylbenzyl)benzimidazolium salt as N-heterocyclic carbene precursors and their related new Pd-NHC complex PEPPSI-type with the general formula [PdBr2(NHC)(pyridine)] were prepared and theoretically studied. Quantum chemistry computations at the B3LYP/6-311G(d,p)/LANL2DZ level were used to examine the molecular structure, electronic characteristics, and chemical reactivity of the ligand and its Pd complex. Further, the structural characterization of the complex (c) was determined by a single-crystal X-ray diffraction study, which supports the proposed structures and offered a more detailed structural characterization. In addition, their biological activity against. cholinesterase enzymes were also determined. The new compounds were tested against two enzymes (AChE and BChE), furthermore, docking studies were carried out in order to gain a better understanding of the bonding modes of L and COP in the active sites of AChE and BChE enzymes. The new salt and Pd-NHC complex PEPPSI-type were fully characterized by spectroscopic and analytical methods. The new Pd-catalysts based N-heterocyclic carbene ligand PEPPSI-Type was applied by the direct arylation process of five-membered heteroaromatics such as thiophene, and furan derivatives with various (hetero)aryl bromides in the presence of 1 mol% catalyst, using KOAc as a co-catalyst. The results showed that the new Pd-NHC complex is an effective catalyst. (C) 2021 Elsevier B.V. All rights reserved.
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    Silver (I)-N-heterocyclic carbene complexes: Synthesis and characterization, biological evaluation of Anti-Cholinesterase, anti-alpha-amylase, anti-lipase, and antibacterial activities, and molecular docking study
    (Elsevier Science Sa, 2021) Sandeli, Abd El-Krim; Khiri-Meribout, Naima; Benzerka, Saida; Gurbuz, Nevin; Dundar, Muhammed; Karci, Huseyin; Bensouici, Chawki
    A series of novel silver(I)-N-heterocyclic carbene complexes have been prepared and fully characterized by spectroscopic methods and X-ray crystallographic analyses. The biological capacity of the synthesized compounds was evaluated in vitro for their anti-microbial, anti-cholinesterase, anti-lipase, anti-diabetic activities in search of potent inhibitors compound. All compounds were tested against two types of fungi and three bacterias. The results proved that most compounds indicated moderate to excellent activity against all types of bacteria and fungi except compound 2f that didn't show any antibacterial activity. The synthesized compound's capacity to inhibit the enzymes AChE, BChE, Lipase, and alpha-amylase were evaluated. The results showed that silver(I)-NHC complexes 3a-f are effective against all types of enzymes. The highest activity was reported toward AChE, BChE, and alpha-amylase enzymes, and at a lower rate against Lipase enzyme compared to the references drug. In contrast, benzimidazolium salts 2a-f, which showed significant inhibitory activity against AChE and BChE enzymes, while all salts were not active against both Lipase and alpha-amylase enzymes. Molecular docking simulations using AutoDock, have been performed of the new compounds as a representative set of our molecules into AChE and BChE enzymes for lead optimization of the binding interaction template of the most active inhibitors docked into the active site of their relevant AChE and BChE enzymes inhibitors.
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    Synthesis, structures, DFT calculations, and catalytic application in the direct arylation of five-membered heteroarenes with aryl bromides of novel palladium-N-heterocyclic carbene PEPPSI-type complexes
    (Royal Soc Chemistry, 2021) Sandeli, Abd el-Krim; Khiri-Meribout, Naima; Benzerka, Saida; Boulebd, Houssem; Gurbuz, Nevin; Ozdemir, Namik; Ozdemir, Ismail
    A new series of Pd-catalysts based on an N-heterocyclic carbene PEPPSI-type ligand (PEPPSI = pyridine enhanced precatalyst preparation stabilization and initiation) with the general formula [Pd(H)Br2(NHC)(pyridine)] was synthesized and fully characterized via spectroscopic analytical methods. Further, the structural characterization of 3a, 3b, and 3d was performed via single-crystal X-ray diffraction, which supported the proposed structures and offered a more detailed structural characterization. Additionally, the electronic, vibrational, thermodynamic, and optical properties of 3a, as a representative molecule, were confirmed utilizing density functional theory (DFT) calculations. The experimental molecular geometry of the ground state of complex 3a was compared with the minimized structure obtained from DFT calculations. The B3LYP functional in conjunction with the LANL2DZ basis set for the palladium atom and the 6-311G(d,p) basis set for the hydrogen, carbon, nitrogen, and bromine atoms were used for all calculations. The frontier molecular orbitals and molecular electrostatic potential were also analyzed and discussed. Due to the significant interest in halo-substituted arylated heteroarenes in organic chemistry, the catalytic activity of these Pd(II)-NHC PEPPSI-type complexes were evaluated via the direct arylation of five-membered heteroaromatics such as thiophene, furan, and thiazole derivatives with various (hetero)aryl bromides in the presence of 1 mol% catalyst. The results showed that all new Pd-NHC complexes are effective catalysts, which exhibited very good catalytic activity and gave C-H activation selectively at the C(5)-position of 2-acetyl furan and 2-acetyl thiophene.