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    Biological determination, molecular docking and Hirshfeld surface analysis of rhoduim(I)-N-heterocyclic carbene complex: Synthesis, crystal structure, DFT calculations, optical and non linear optical properties
    (Elsevier Science Sa, 2023) Zouaghi, Mohamed Oussama; Amri, Nasser; Hassen, Sabri; Arfaoui, Youssef; Ozdemir, Namik; Ozdemir, Ismail; Hamdi, Naceur
    The synthesis and characterization of 1-(isobutyl)-3-(2.3.5.6 tetramethylbenzyl)-5.6-dimethylbenzimidazolium chloride and its N-functionalized Rhodium(I) N-heterocyclic carbene complex have been described. The ligand 2 and the complex 3 were characterized by IR, 1H NMR and 13C NMR spectroscopy, DART-TOF mass spec-trometry and elemental analysis. The coordination mode of the complex was confirmed by single crystal XRD analysis. We performed a comparative theoretical study in order to investigate the impact of the iridium on the optoelectronic and non-linear optical properties of the complex. The M06-2X functional with the mixed basis set (6-31G(d): def2tzvp) was found the best method for optimizing the studied complex since it displayed close geometric data to the experiment. As a novelty in this work, iridium was found to be a performer for NLO ap-plications over rhodium. This Rh(I)-N-Heterocyclic carbenes (NHC) showed good catalytic performance for the hydrosilylation of acetophenone derivatives with triethylsilane at 80 C for 1 h by using 1 mol % of this complex. The cytotoxic properties of the rhodium(I)-NHC complex have been assessed against MCF7 and MDA-MB-231 cancer cells and the complex show interest activity. The in vitro antibacterial activity of this complex were also investigated against Micrococcus luteus LB 14110, Listeria monocytogenes ATCC 19117, Salmonella Typhimurium ATCC 14028, Staphylococcus aureus ATCC 6538, Pseudomonas aeruginosa and Candida albicans microorganisms indicated their significant biological potential. Additionally, the antioxidant activity of the same complex has been analyzed with DPPH center dot free radical through spectrophotometric method and the result inferred them as an antioxidant. The potential biological activities were investigated by using molecular docking analysis.
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    From synthesis to biological impact of palladium bis(benzimidazol-2-ylidene) complexes: Preparation, characterization, and antimicrobial and scavenging activity
    (De Gruyter Poland Sp Z O O, 2023) Amri, Nasser; Mukhrish, Yousef E.; Ozdemir, Ismail; Gurbuz, Nevin; Arfaoui, Youssef; Mansour, Lamjed; Gatri, Rafik
    Palladium-based complexes with the ligand N-heterocyclic carbene have long received attention as active catalysts for many catalytic reactions. Recently, the biological activities of these air- and moisture-stable complexes have also been investigated. In our work, bis(benzimidazol-2-ylidene)palladium complexes 3a-d were synthesized by reacting benzimidazolium salts 2a-d with PdCl2 under reflux in tetrahydrofuran for 24 h and analyzed by spectroscopy (FT-IR [Fourier transform infrared], H-1 NMR [proton nuclear magnetic resonance]) characterization, C-13 NMR [carbon-13 (C13) nuclear magnetic resonance]), and elemental analysis. The in vitro antibacterial and antifungal activities of these complexes were studied against Gram-positive and Gram-negative microorganisms, and two different fungi showed their remarkable biological potential. In addition, the analysis of the 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radicals using spectrophotometry showed that they are an antioxidant. The potent antibacterial and antioxidant activities of the synthetic complexes suggest that they are more effective antibacterial agents. Our study extends the biological relevance of palladium bis(benzimidazol-2-ylidene) complexes with antibacterial and antioxidant activities. Furthermore, the main goal of the docking simulation is to provide a detailed analysis of the interaction between the complex and the protein of interest.
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    From Synthesis to Biological Impact of Ru (II) Complexes: Preparation, Characterization, Antimicrobial, Antioxidant scavenging and Enzymatic inhibitory activities
    (Natl Inform & Document Centre, 2023) Amri, Nasser; Mukhrish, Yousef E.; Gatri, Rafik; Gurbuz, Nevin; Ozdemir, Ismail; Dridi, Khaireddine; Hamdi, Naceur
    The reaction of [RuCl2(p-cymene)]2 with in situ prepared Ag-N-heterocyclic carbene (NHC) complexes yields a series of [RuCl2(p-cymene) (NHC)] complexes 3. The structures of complexes were established by appropriate spectroscopic methods and elemental analyses. The biological activities of the synthesized ligands and their Ru (II) complexes as acetylcholinesterase, antimicrobial, and antioxidant agents were evaluated. The lowest MICs values were obtained with the two complexes 3b and 3d. The enzymatic inhibitory investigation against acetylcholinesterase (AChE) and tyrosinase (TyrE), showed that the two complexes 3b and 3d are the most potent inhibitors against (AchE) with an IC50 of 2.52 and 5.06 & mu;g mL-1 respectively, and against (TyrE) with an IC50 of 19.88 and 24.95 & mu;g mL-1 respectively. Additionally, DPPH (2,2-diphenyl-1-picrylhydrazyl) has been tested for its ability to scavenge hydrogen peroxide and free radicals. According to our results, these compounds exhibit
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    Novel ruthenium(ii) N-heterocyclic carbene complexes: Synthesis, characterization, and evaluation of their biological activities
    (De Gruyter Poland Sp Z O O, 2023) Jawhari, Ahmed Hussain; Amri, Nasser; Mukhrish, Yousef E.; Gatri, Rafik; Ozdemir, Ismail; Gurbuz, Nevin; Mansour, Lamjed
    A series of ruthenium(ii) complexes with N-heterocyclic carbene (NHC) ligands of the general type (arene)(NHC)Ru(ii)X-2 (where X = halide) (3a-3d) were synthesized and characterized in order to compare their antibacterial activities with benzimidazolium salts 2. Our comparison revealed that ruthenium(ii) NHC complexes 3 were more active than benzimidazolium salts 2. Furthermore, the two complexes 3b and 3d had a potent inhibitory effect against acetylcholinesterase with an IC50 of 4.52 and 4.04 gmL(-1) and against tyrosinase with an IC50 of 20.77 and 25.84 gmL(-1), respectively. In addition, screening of benzimidazolium salts (2a-2d) and their ruthenium(ii) complexes (3a-3d) against colon carcinoma cell lines (HCT-116) and hepatocellular carcinoma cell lines (HepG-2) were studied. The obtained results revealed that complex 3a is the most active against vinblastines.
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    Synthesis, crystallographic structure, theoretical analysis, molecular docking studies, electronic properties and biological activity evaluation of ruthenium-complex bearing N-heterocyclic carbene ligand
    (Royal Soc Chemistry, 2023) Slimani, I.; Amri, Nasser; Mukhrish, Yousef E.; Gurbuz, Nevin; Ozdemir, Ismail; Ghalla, Houcine; Ozdemir, Namik
    The development of new classes of antimicrobials is urgently needed due to the widespread occurrence of multi-resistant pathogens. In this study, novel ruthenium N-heterocyclic carbene 3 was synthesized and characterized by single X-ray crystallography, FT-IR, NMR spectroscopy and elemental analysis. The geometric structure of the ruthenium N-heterocyclic carbene has been optimized in the framework of density functional theory (DFT) using the B3LYP-D3 dispersion functional with LANL2DZ as a basis set. The vibrational frequency modes have been calculated and compared to the experimental ones. Various intermolecular interactions between neighboring molecules, which play a significant role in the determination of the structural packing pattern, are investigated using the generated Hirshfeld surfaces and non-covalent reduced density gradient (NCI-RDG) analysis. The electronic properties, such as the absorption spectrum, frontier orbital isosurfaces, energy gap, and reactivity descriptors, are computed employing the TD-DFT approach. The docking simulations allowed us to investigate the antimicrobial and antioxidant activities of the title compound and to figure out the impact of the substituted aromatic rings and the heteroatoms with the aim of the enhancement of biological activities.