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    Exploring the antimicrobial potential of new selenium- N-heterocyclic carbene complexes and their benzimidazolium salts: synthesis, characterization, biological evaluation, and docking insights
    (Springer Int Publ Ag, 2025) Boualia, Boutheina; Sandeli, Abd el-Krim; Boulebd, Houssem; Karci, Huseyin; Dundar, Muhammed; Ozdemir, Ilknur; Gurbuz, Nevin
    The present work, describes the synthesis and antimicrobial evaluation of new selenium-NHC adducts (3a-e) and their corresponding benzimidazolium salts (2a-e). Specific synthetic approaches were employed, resulting in compounds with satisfactory stability under humid and aerated conditions. Characterization by spectroscopic methods confirmed structural changes upon selenium incorporation. Biological evaluations revealed varying antimicrobial and antifungal activities among the synthesized compounds. The results indicated that the benzimidazolium salts exhibited significantly enhanced antimicrobial and antifungal activities compared to reference agents. For instance, compound 2a demonstrated an IC50 value of 6.25 mu g/mL against Candida albicans, which was comparable to the reference Caspofungin (6.25 mu g/mL). Similarly, compound 2e demonstrated strong antibacterial activity against Staphylococcus aureus, with an IC50 value of 0.8 mu g/mL, significantly outperforming the reference Ampicillin (1.56 mu g/mL). In contrast, the selenium-NHC adducts exhibited moderate to minimal activity, with compound 3e showing the highest IC50 value of 25 mu g/mL against Staphylococcus aureus, but failing to surpass the activity of the reference agent. To explore the potential mechanism of action, molecular docking studies were conducted against Escherichia coli DNA gyrase and CYP51. The molecular docking results demonstrate that synthesized compounds exhibit significant binding affinity against both enzymes, indicating antibacterial and antifungal potential. These binding affinities suggest that these molecules could be effective dual-action antimicrobial agents.
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    Synthesis, characterization, and anticancer potential of novel NHC ligands and their selenium complexes: a combined in vitro and in silico investigation
    (Royal Soc Chemistry, 2025) Boualia, Boutheina; Sandeli, Abd el-Krim; Evren, Enes; Ozdemir, Ismail; Karci, Huseyin; Dundar, Muhammed; Ozdemir, Ilknur
    We report herein the efficient synthesis of new benzimidazolium salts (A1-A6) and their corresponding selenium-NHC complexes (B1-B6), along with the evaluation of their cytotoxicity profiles against two cancer cell lines (HCT116 and SH-SY5Y) and one normal cell line (BEAS-2B). The findings revealed that the benzimidazolium salts (A1-A6) exhibited significantly higher cytotoxicity toward all tested cell lines compared to their selenium derivatives (B1-B6). Among them, compounds A3, A4, and A5 showed the most potent cytotoxic effects, with IC50 values ranging from 3.09 to 26.12 mu M, approximately ten times lower than that of cisplatin. However, these compounds also exhibited relatively low IC50 values in normal BEAS-2B cells, although still higher than those observed in the cancer cell lines, indicating a preferential cytotoxicity toward cancer cells. Structure-activity relationship analysis revealed that the benzimidazolium core acts as the pharmacophore of these compounds, while substitution on the aromatic ring-particularly with bulky groups-enhances cytotoxicity. Conversely, incorporation of the selenium atom was found to markedly reduce or even eliminate cytotoxicity up to concentrations of 800 mu M. Further in silico studies were conducted to gain a deeper understanding of the molecular structures and chemical reactivity of these compounds. In addition, molecular docking studies against PARP-1 and tubulin highlighted the strong inhibitory potential of the most active compounds (A3, A4, and A5) toward both targets, suggesting their potential involvement in the observed cytotoxic effects. Overall, these investigations propose benzimidazolium salts A3, A4, and A5 as promising anticancer agents and highlight the selenium derivatives as non-toxic selenium-based NHC complexes. Further studies should be undertaken to optimize the biological activity of these compounds and to enhance their selectivity toward cancer cells.