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    Copper(II) and zinc(II) complexes of N2O2-thiosemicarbazones as inhibitors of Mycobacterium tuberculosis and bacterial quorum sensing
    (Elsevier, 2026) Kaya, Busra; Vagolu, Siva Krishna; Karaguzel, Ayse; Bogojevic, Sanja Skaro; Sahin, Onur; Tonjum, Tone; Nikodinovic-Runic, Jasmina
    The rise of resistance to existing antimicrobial drugs has become a significant global health concern, underscoring the urgent need for new and effective antimicrobial agents. In this context, we prepared six copper(II) (Cu1-Cu6) and six zinc(II) (Zn1-Zn6) complexes bearing N2O2-thiosemicarbazones and confirmed their structures by spectral techniques, including X-ray diffraction analysis. The antimicrobial potential of the target compounds was initially tested against drug-sensitive and isoniazid-resistant Mycobacterium tuberculosis strains. Cu(II)-based complexes were identified as more effective antitubercular agents with negligible cytotoxicity compared to Zn(II)-including counterparts. Furthermore, Cu1-Cu6 and Zn1-Zn6 were tested for their antibacterial and antifungal properties. Although the compounds failed to inhibit the growth of bacterial and fungal strains at low concentrations, Zn1 and Zn2 were determined as effective blockers of the bacterial cell-to-cell communication system known as quorum sensing. Finally, molecular docking studies indicated that inhibiting the enoyl acyl carrier protein reductase (InhA) enzyme could be the mechanism behind the significant antitubercular activity of Cu2. Overall, our study shows that copper(II) and zinc(II) complexes of thiosemicarbazones are promising agents against bacterial infections due to their antitubercular and anti-quorum sensing activities.
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    Linking quinoline ring to 5-nitrofuran moiety via sulfonyl hydrazone bridge: Synthesis, structural characterization, DFT studies, and evaluation of antibacterial and antifungal activity
    (Elsevier, 2023) Dogan, Sengul Dilem; Ozcan, Esma; Cetinkaya, Yasin; Han, Muhammed Ihsan; Sahin, Onur; Bogojevic, Sanja Skaro; Nikodinovic-Runic, Jasmina
    In the present work, we report the synthesis, structural characterization, and computational studies of (E)-N'-((5nitrofuran-2-yl)methylene)quinoline-8-sulfonohydrazide (QNF) as a potential antimicrobial drug candidate. To design the target molecule, we utilized a molecular hybridization technique that connects two antimicrobial pharmacophores (quinoline and 5-nitrofuran rings) with a sulfonyl hydrazone moiety. QNF was synthesized by the condensation of quinoline-8-sulfonohydrazide with 5-nitrofuran-2-carbaldehyde, and characterized by various spectral techniques including single-crystal X-ray crystallography. QNF was extensively evaluated for its antibacterial and antifungal activity. The inhibition capacity of QNF on Candida albicans filamentation and biofilm formation was further investigated. Biofilm inhibition of QNF against C. albicans was supported by molecular docking studies in the binding site of agglutinin-like sequence 3 (Als3). Drug-like profile of QNF was confirmed by in silico calculation of its significant physicochemical properties. Additionally, the optimized geometrical structure, natural bond orbital calculations, frontier molecular orbital and molecular electrostatic potential analysis of QNF were carried out using the density functional theory method at the B3LYP with 6-31+G (d,p) basis set. The predictions of 1H and 13C NMR chemical shift values were performed using the gauge-independent atomic orbital method. Structural parameters and NMR values obtained experimentally were compared with the calculated values.