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    Analysis of antimicrobial activity and biofilm inhibition of Ag-NHC complexes by in-vitro and molecular docking method
    (Taylor & Francis Ltd, 2025) Sahin, Neslihan; Ustun, Elvan; Tutar, Ugur; Celik, Cem
    AimsMetal-N-heterocyclic carben (NHC) complexes have garnered significant attention from synthesis chemistry. Silver is well known for its broad-spectrum antimicrobial activity, and it exhibits their activities with different mechanisms. In this study, we combined these two important scaffolds, analyzed for possible antimicrobial and antibiofilm activity, and evaluated the interactions against DNA Gyrase, SarA, Human Serum Albumin, and DNA for getting insight into the antimicrobial and antibiofilm details.Materials & methodsFour new Ag-NHC complexes (2a-d) were prepared from corresponding benzimidazolium salts (1a-d) and revealed by elemental analysis, FT-IR, NMR, LC-MS, and HRMS. The antimicrobial and antibiofilm properties of both ligands and complexes were evaluated with in-vitro and molecular docking methods which were performed against DNA Gyrase, SarA, Human Serum Albumin, and DNA.Results and conclusions1d showed superior activity while 2a and 2d were effective against C. albicans, with activity comparable to fluconazole in the range of 8.6-8.7 mu M. The highest binding affinity was recorded for 2a as -7.93 kcal/mol against DNA Gyrase, while 2b has the best interactions with -5.49 kcal/mol against SarA. and -7.74 kcal/mol binding affinity was determined for 2a with molecular docking. All the molecules interacted with the same grove of DNA.
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    CT-DNA- and BSA-binding, molecular docking interactions, and ADME properties of new PEPPSI-type palladium complexes
    (Elsevier, 2026) Sahin, Neslihan; Ustun, Elvan; Tahir, Muhammad Nawaz; Arici, Cengiz; Gurbuz, Nevin; Ozdemir, Ismail; Semeril, David
    The synthesis and characterization of three novel PEPPSI-type complexes, dichloro[1-allyl-3-(2-methylbenzyl)benzimidazole-2-ylidene]pyridine palladium(II) (2a), dichloro[1-allyl-3-(2-chlorobenzyl)-benzimidazole-2ylidene]pyridine palladium(II) (2b) and dichloro[1-allyl-3-(3-methylbenzyl)-benzimidazole-2-ylidene]pyridine palladium(II) (2c) were carried out. The structure of the complexes was elucidated by elemental analysis, NMR and IR spectroscopy. In addition, the structure of complex 2c was confirmed through single-crystal X-ray diffraction. BSA and DNA binding properties of the designed complexes were evaluated spectroscopically by Benesi-Hildebrand method. According to both DNA- and BSA-binding experiments, 2b has the best binding affinity with 3.06x104 M- 1, and 2.5x104 M- 1, respectively. Also, the bindings of the complexes were also evaluated by molecular docking methods, which gave accordance results with experimental ones. Additionally, complexes were analyzed ADME properties to get insight into drug-likeness, and pharmacokinetic evaluation and the complexes were coherent with Veber and Egan rules.
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    DNA and BSA Binding, Molecular Docking Interactions and ADMET Properties of New PEPPSI-Type Palladium Complexes
    (Mdpi, 2025) Ustun, Elvan; Sahin, Neslihan; Semeril, David
    Five novel PEPPSI-type palladium(II) complexes, dichloro[1-isopropyl-3-(arylmethyl)-5,6-dimethylbenzimidazolin-2-ylidene]pyridine palladium(II), were synthesized and characterized through nuclear magnetic resonance and Fourier-transform infrared spectroscopy. The DNA- and BSA-binding analyses of PEPPSI-type palladium (II) complexes were performed with UV-Vis spectroscopy by means of the Benesi-Hildebrand method. The results indicated that complex 1b (arylmethyl = 3-methylbenzyl) exhibited the strongest binding constant against DNA, with a value of 5.5 x 103 M-1, while complex 1d (arylmethyl = 2-chlorobenzyl) exhibited the highest binding affinity for BSA, reaching 2.8 x 104 M-1. In addition, the binding characteristics of DNA and BSA were assessed through the implementation of molecular docking methodologies. These methodologies displayed results that were in accordance with the experimental results. The molecules were also assessed for their ADME properties, with a focus on determining their drug-likeness potential. The five complexes were found to be compatible with the Veber and Egan rules.
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    DNA-and BSA-binding properties of dichloro(1-methallyl-3-arylmethyl-5,6-dimethylbenzimidazolin-2-ylidene)pyridine palladium(II) complexes
    (Taylor & Francis Ltd, 2026) Ustun, Elvan; Sahin, Neslihan; Semeril, David
    Aims: A synthesis of five palladium(II) complexes was conducted, and their binding affinities against deoxyribonucleic acid (DNA) and Bovine Serum Albumin (BSA) were evaluated. Materials & methods: The PEPPSI-type complexes, dichloro[1-methallyl-3-(4-methylbenzyl)-5,6-dimethylbenzimidazolin-2-ylidene]pyridine palladium(II) (2a), dichloro[1-methallyl-3-(4-chlorobenzyl)-5,6-dimethylbenzimidazolin-2-ylidene]pyridine palladium(II) (2b), dichloro[1-methallyl-3-(4-tert-butylbenzyl)-5,6-dimethylbenzimidazolin-2-ylidene]pyridine palladium(II) (2c), dichloro[1-methallyl-3-(4-methoxybenzyl)-5,6-dimethylbenzimidazolin-2-ylidene]pyridine palladium(II) (2d) and dichloro[1-methallyl-3-(2,3,5,6-tetramethylbenzyl)-5,6-dimethylbenzimidazolin-2-ylidene]pyridine palladium(II) (2e), were synthetized in 74-82% yields. The structural characterization of the complexes was conducted through the utilization of H-1 and C-13 Nuclear magnetic resonance (NMR) spectroscopy, in conjunction with Fourier transform infrared (FT-IR) spectroscopy, mass spectroscopy and elemental analysis. DNA- and BSA-binding evaluation was performed spectroscopically with Benesi-Hildebrand Method and theoretically with molecular docking method. Results and conclusions: According to the experimental method, complex 2a exhibited the strongest binding constant against DNA (1.84 & times; 10(4) M-1), while complex 2c demonstrated the highest BSA binding constant (2.83 & times; 10(4 )M(-1)). Subsequent to molecular docking, and consistent with experimental findings, it was determined that all molecules exhibited interaction with the same DNA and BSA residues. Complex 2a demonstrated the strongest binding affinity against DNA, while complex 2c manifested the most robust interaction with a binding value of -8.09 kcal/mol. A thorough evaluation of the drug-likeness properties of the palladium(II) complexes was conducted using the SwissADME web tool.
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    No cytotoxic silver(I) complexes as antibacterial and antibiofilm agents with BSA and DNA binding properties
    (Taylor & Francis Ltd, 2026) Atas, Mehmet; Ustun, Elvan; Celik, Cem; Tutar, Ugur; Polat, Zubeyda Akin; Sahin, Neslihan; Semeril, David
    AimsA synthesis of four silver(I) complexes was conducted, and they were evaluated for their antimicrobial properties and their ability to inhibit the formation of biofilms. Additionally, their binding affinities to DNA and BSA were investigated.Materials & methodsThe complexes, chloro[1-isopropyl-3-(3-methylbenzyl)-5,6-dimethylbenzimidazole-2-ylidene]silver(I) (2a), chloro[1-isopropyl-3-(3-chlorobenzyl)-5,6-dimethylbenzimidazole-2-ylidene]silver(I) (2b), chloro[1-methallyl-3-(3-methybenzyl)-5,6-dimethylbenzimidazole-2-ylidene]silver(I) (2c) and chloro[1-methallyl-3-(3-chlorobenzyl)-5,6-dimethylbenzimidazole-2-ylidene]silver(I) (2d) were prepared in 82-84% yields and fully characterized. The biological properties of both ligands and complexes were evaluated in vitro against S.aureus, E.faecalis, E.coli, A.baumannii, C.albicans, DNA and BSA.Results and conclusionsThe complexes 2a-d exhibited a significant inhibitory effect on diverse bacterial biofilms, with percentages ranging from 73.6% to 80.3% for S.aureus, 69.5% to 85.9% for E.faecalis, 76.9% to 88.6% for E.coli, 75.9% to 84.6% for A.baumannii and 70.1% to 82.3% for C.albicans. The most significant activities were observed with complex 2b at 8.5 mu M. It was observed that silver(I) complexes exhibited more effective binding to DNA (4.92 x 103 for 2a), while NHC precursors displayed a higher binding affinity for BSA (5.52 x 104 with 1-isopropyl-3-(3-methylbenzyl)-5,6-dimethylbenzimidazole chloride). While the precursors of ligands exhibited significant toxicity at their highest MIC concentrations, the complexes demonstrated minimal toxicity.
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    Silver(I)-NHC Complexes as Dual-Action Agents Against Pathogenic Acanthamoeba Trophozoites: Anti-Amoebic and Anti-Adhesion Activities
    (Mdpi, 2025) Hkiri, Shaima; Sahin, Neslihan; Akin-Polat, Zubeyda; Ustun, Elvan; Ly, Bui Minh Thu; Ozdemir, Ismail; Semeril, David
    A series of six silver(I) complexes, namely bromo(1-benzyl-3-cinnamyl-benzimidazol-2-ylidene)silver (I) (1a), bromo[1-(4-methylbenzyl)-3-cinnamyl-benzimidazol-2-yliden]silver(I) (1b), bromo[1-(3-methoxylbenzyl)-3-cinnamyl-benzimidazol-2-yliden]silver(I) (1c), bromo[1-(3,5-dimethoxy-benzyl)-3-cinnamyl-benzimidazol-2-ylidene]silver(I) (1d), bromo[1-(naphthalen-1-ylmethyl)-3-cinnamyl-benzimidazol-2-ylidene]silver(I) (1e) and bromo[1-(pyren-1-ylmethyl)-3-cinnamyl-benzimidazol-2-yliden]silver(I) (1f), were synthetized and characterized by microanalyses and mass spectrometry and characterized by FT-IR and NMR spectroscopic techniques. The in vitro effects of silver(I) complexes on trophozoites of two Acanthamoeba isolates obtained from patients with keratitis were investigated. The parasites were exposed to concentrations of 10, 100 and 1000 mu M for 24, 48 and 72 h. The complexes exhibited potent, dose- and time-dependent activity. Complete inhibition was observed within 24 h at a concentration of 1000 mu M. At a concentration of 100 mu M, complexes 1c-e exhibited reduced viability to less than 10% within 48 to 72 h. At a concentration of 10 mu M, partial inhibition was observed. Preliminary morphological changes included the loss of acanthopodia, rounding, and detachment. These effects were not observed in the presence of the pre-ligands or commercially available silver compounds. Furthermore, molecular docking was utilized to analyze the molecules against Acanthamoeba castellanii CYP51, A. castellanii profilin IA, IB, and II. The highest recorded interactions were identified as -9.85 and -11.26 kcal/mol for 1e and 1f, respectively, when evaluated against the A. castellanii CYP51 structure.
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    Silver-N-Heterocyclic Complexes Against Leishmania major: In Vitro, In Vivo and In Silico Therapeutic Activities
    (Mdpi, 2026) Sahin, Neslihan; Polat, Zubeyda Akin; Gulpinar, Derya Gul; Atas, Ahmet Duran; Ustun, Elvan; Ozdemir, Ismail; Semeril, David
    Background/Objectives: Cutaneous leishmaniasis (CL) is a prevalent vector-borne disease characterized by a broad spectrum of clinical manifestations resulting from protozoan parasites belonging to the genus Leishmania. The challenges associated with the treatment of CL are attributable to various factors, including but not limited to: drug resistance, the adverse effects of conventional therapeutic interventions and the imperative for novel therapeutic alternatives to address the global health burden posed by this neglected tropical disease. Methods: In this study, The therapeutic efficacy of two silver(I)-N-heterocyclic carbene (NHC) complexes, namely chloro[1-methallyl-3-(2,4,6-trimethylbenzyl)-5,6-dimethylbenzimidazole-2-ylidene]silver(I) (2a) and chloro[1-methallyl-3-(4-chlorobenzyl)-5,6-dimethylbenzimidazole-2-ylidene]silver(I) (2b), was evaluated against promastigotes in vitro and in vivo in an experimentally induced CL model in Balb/c mice. Results: The findings of this study indicated that these compounds possess the potential to function as effective therapeutic agents, particularly in the treatment of CL. Subsequently, the silver(I) complexes were analyzed by means of molecular docking against LaGP63, LaARG, N-myristoyltransferase and farnesyl pyrophosphate synthase. Conclusions: According to the docking evaluations, complex 2a emerged as the most notable molecule in terms of its potential antileishmanial activity.